INTERNATIONAL ADVISORY COMMITTEE
A. Carrington (Southampton, UK), Chair Emeritus
J. M. Brown (Oxford, UK), Chair
A. J. Merer (Vancouver, Canada)
P. Casavecchia (Perugia, Italy)
T. A. Miller (Columbus, USA)
R. Colin (Brussels, Belgium)
D. A. Ramsay (Ottawa, Canada)
S. D. Colson (Richland, USA)
F. S. Rowland (Irvine, USA)
R. F. Curl (Houston, USA)
T. C. Steimle (Tempe, USA)
E. Hirota (Kanagawa, Japan)
I. Tanaka (Tokyo, Japan)
W. E. Jones (Halifax, Canada)
J. J. ter Meulen (Nijmegen, Netherlands)
M. Larsson (Stockholm, Sweden)
B. A. Thrush (Cambridge, UK)
S. Leach (Paris, France)
LOCAL ORGANIZING COMMITTEE
Yuan Tseh Lee (Honorary Chairman)
Kopin Liu (Honorary Cochair)
Sheng-Hsien Lin (Honorary Cochair)
Yuan-Pern Lee (Chairman)
Xueming Yang (Cochair)
I-Chia Chen (Cochair)
Bor-Chen Chang
Huan-Cheng Chang
Kuo-Mei Chen
Yit-Tsong Chen
Bing-Ming Cheng
Po-Yuan Cheng
Su-Yu Chiang
Eric Wei-Guang Diau
Jia-Jen Ho
Tong-Ing Ho
Yen-Chu Hsu
J.-M. Jim Lin
King-Chuen Lin
Wei-Tzou Luh
J.-B. Nee
Chi-Kung Ni
Wen-Bih Tzeng
Chin-hui Yu
Niann-Shiah Wang
SYMPOSIUM VENUE
The Grand Hotel
1, Sec. 4, Chung Shan N. Rd.,
Taipei 104, Taiwan
SPONSORS
National Science Council, Taiwan
Academia Sinica, Taiwan
Ministry of Education, Taiwan
National Tsing Hua University, Taiwan
TEL : 886-2-2886-8888
FAX : 886-2-2885-2885
Content
List of Invited Lectures
1
List of Posters
3
Abstracts of Invited Lectures
13
Abstracts of Posters
45
Poster Session A: Monday Evening
47
Poster Session B: Tuesday Evening
85
Poster Session C: Wednesday afternoon
Index of Authors
123
161
List of Invited Lectures
No.
M1
M2
M3
M4
M5
M6
M7
M8
T1
T2
T3
T4
T5
Authors and Title
Suzuki, Toshinori
Chemical Dynamics Studied by Time-Resolved Photoelectron Imaging
Taylor, Mark; Muntean, Felician; McCoy, Anne; Barbera, Jack; Sanford, Todd;
Rathbone, Jeff; Andrews, Django; Lineberger, W. Carl
Time Resolved Solvent Rearrangement Dynamics
Leone, Stephen R.; Müller, Astrid; Plenge, Jürgen; Haber, Louis; Clark, James
Ultrafast X-Rays: Time-Resolved Photoelectron Processes in Molecular
Dissociation
Meijer, Gerard
Manipulation of Molecules with Electric Fields
Chou, Yung-Ching; Huang, Cheng-Liang; Ni, Chi-Kung; Kung, A. H.; Hougen,
Jon T.; Chen, I-Chia
Rotationally Resolved Spectra of Transitions Involving Motion of the Methyl
~
Group of Acetaldehyde in the System à 1A" – X 1A'
Chervenkov, S.; Georgiev, S.; Siglow, K.; Braun, J.; Chakraborty, T.; Wang, P.;
Neusser, H. J.
High Resolution Mass Selective UV Spectroscopy of Molecules and Clusters
Choi, Jong-Ho
Reaction Dynamics of Atomic Oxygen with Hydrocarbon Radicals
Troya, Diego; Schatz, George C.
Theoretical Studies of Reactions of Hyperthermal O(3P)
Rowland, F. Sherwood
Hydrocarbons in the Atmosphere
Akimoto, Hajime
Atmospheric Measurements of OH and HO2 Radicals in a Marine Boundary
Layer
Curl, Robert F.; Han, Jiaxiang; Hu, Shuiming; Brown, John; Chen, Hongbing;
Thweatt, David
Infrared Laser Spectroscopy and Chemical Kinetics of Free Radicals
Zhu, R. S.; Xu, Z. F.; Lin, M. C.
Ab Initio Studies of Free Radical Reactions of Interest to Atmospheric
Chemistry
Pollack, Ilana B.; Konen, Ian M.; Li, Eunice X. J.; Lester, Marsha I.
Significant OH Radical Reactions in the Atmosphere: A New View
1
pp.
15
16
17
18
19
20
21
22
23
25
26
27
28
W1
W2
W3
W4
W5
R1
R2
R3
R4
R5
F1
F2
F3
F4
F5
Balaj, O. Petru; Balteanu, Iulia; Beyer, M. K.; Bondybey, Vladimir E.
Free Electrons: The Simplest Free Radicals of them All
Merkt, Frédéric
High-Resolution Photoelectron Spectroscopic Studies of Ions and Radicals
Vilesov, Andrey F.
Helium Droplets as a Unique Nano-Matrix for Molecules and Molecular
Aggregates
Bonhommeau, D.; Viel, A.; Halberstadt, N.
Non-adiabatic Dynamics of Ionized Neon Clusters inside Helium Nanodroplets
Momose, Takamasa
Free Radicals in Quantum Crystals: A Study of Tunneling Chemical Reactions
Zhou, Jingang; Shiu, W.; Zhang, B.; Lin, Jim J.; Liu, Kopin
From Pair Correlation to Reactive Resonance in Polyatomic Reactions
Skodje, Rex T.
State-to-State-to-State Dynamics of Chemical Reactions: The Control of
Detailed Collision Dynamics by Quantized Bottleneck States
Brouard, Mark
The Stereodynamics of Photon-Initiated Reactions
Aoiz, F. J.; Bañares, L.; Barr, J.; Torres, I.; Pino, G. A.; Amaral, G. A.
Photodissociation Dynamics of Polyatomic Molecules Containing Sulfur: An
Experimental Study
Ni, Chi-Kung
Photodissociation of Simple Aromatic Molecules Studied by Multimass Ion
Imaging Techniques
Kerenskaya, Galina; Schnupf, Udo; Heaven, Michael C.
Spectroscopy and Dynamics of NH Radical Complexes
Hutson, Jeremy M.; Soldán, Pavel
Molecules in Cold Atomic Gases: How do They Interact?
Steimle, Timothy C.
Optical Stark and Zeeman Spectroscopy of Transition Metal Containing
Radicals
Hsu, Yen-Chu
The Bending Vibrational Levels of C3-Rare-Gas Atom Complexes and C2H2+
Maier, John P.
Electronic Spectra of Carbon Chains and their Relevance to Astrophysics
2
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
List of Posters
Monday Evening, 26 July, 2004
No.
A1-01
A1-02
A1-03
A1-04
A1-05
A1-06
A1-07
A1-08
A1-09
A1-10
A1-11
Authors and Title
Laperle, Christopher M.; Mann, Jennifer E.; Continetti, Robert E.
Three-Body Dissociation Dynamics of the Low-Lying Rydberg States of H3
Lin, Jim J.; Perri, Mark J.; Van Wyngarden, Annalise L.; Boering, Kristie A.;
Lee, Yuan T.
Reaction Dynamics of Isotope Exchange Reaction of Singlet Oxygen Atom with
Carbon Dioxide Molecule: A Crossed Molecular Beam Study
Tseng, Chien-Ming; Dyakov, Yuri A.; Huang, Cheng-Liang; Mebel, Alexander
M.; Lin, Sheng Hsien; Lee, Yuan T.; Ni, Chi-Kung
Photoisomerization and Photodissociation of Aniline and 4-Methylpyridine
Zhou, Weidong; Yuan, Yan; Zhang, Jingsong
H-atom Elimination of n-Propyl and iso-Propyl Radicals: A Photodissociation
Study
Lee, Shih-Huang; Lee, Yuan T.
Studies of Photodissociation Dynamics Using Selective Photoionization
Zhang, Bailin; Shiu, Weicheng; Lin, Jim J.; Liu, Kopin
Imaging the Mode-Correlation of Product Pairs: OH + CD4 → CD3 ( 000 Q, 202 Q)
+ HOD(ν1 ν2 0)
Dyakov, Yuri A.; Mebel, Alexander M.; Lin, S. H.; Lee, Yuan T.; Ni, Chi-Kung
Photodissociation of 4-Picoline, Aniline and Pyridine: Ab Initio and RRKM
Study
Lee, Yin-Yu; Dung, Tzan-Yi; Lee, Shih-Huang; Pan, Wan-Chun; Chen, I-Chia;
Lin, Jr-Min; Yang, Xueming; Lee, Yuan T.
Isomeric Species CH2SH and CH3S Formation from Photodissociation of
Methanethiol at 157 nm
Wu, Chia-Yan; Wu, Yu-Jong; Lee, Yuan-Pern
Photodissociation of Fluorobenzene (C6H5F) at 193 nm Monitored with
Time-resolved Fourier-transform Infrared Emission Spectroscopy
Chen, Wei-Kan; Ho, Jr-Wei; Cheng, Po-Yuan
Ultrafast Photodissociation Dynamics of Acetone S2 State at 195 nm
Castillo, J. F.; Aoiz, F. J.; Banares, L.; Vazquez, S.; Martinez-Nuñéz, E.;
Fernandez-Ramos, A.
Quasiclassical Trajectory Studies of the F + CH4 Reaction Using an Ab Initio
Potential Energy Surface Constructed by Interpolation
3
pp.
47
48
49
50
51
52
53
54
55
56
57
A1-12
A1-13
A1-14
A1-15
A1-16
A1-17
A2-01
A2-02
A2-03
A2-04
A2-05
A2-06
A2-07
A2-08
Eskola, Arkke; Seetula, Jorma; Timonen, Raimo
Kinetics of the Reactions of Methyl Radical with HCl and DCl at Temperatures
188 – 500 K: Tunneling
Tseng, S. Y.; Huang, C. L.; Wang, T. Y.; Wang, N. S.; Xu, Z. F.; Lin, M. C.
Kinetics of the NCN + NO Reaction
Wu, Di; Wang, Bing-Qiang; Li, Zhi-Ru; Hao, Xi-Yun; Li, Ru-Jiao; Sun,
Chia-Chung
Single-electron Hydrogen Bonds in the Methyl Radical Complexes H3C⋅⋅⋅HF
and H3C⋅⋅⋅HCCH: an ab initio Study
Hela, P. G.; Shih, H.-T.; Cheng, C.-H.; Chen, I-C.
Dynamics of Photoluminescence in Bistriphenylene
Chang, Chih-Wei; Diau, Eric Wei-Guang; Chang, I-Jy
Ultrafast Interfacial Electron Transfer Dynamics of the TiO2 Nanostructures
Functionalized by the Ru2+ Complexes
Hancock, G.; Morrison, M.; Saunders, M.
Time Resolved FTIR Emission Studies of Molecular Dynamics
Katoh, Kaoru; Sumiyoshi, Yoshihiro; Ueno, Taketoshi; Endo, Yasuki
Fourier-Transform Microwave Spectroscopy of CCCl and CCCCCl
Kobayashi, Kaori; Saito, Shuji
Isotope Study of the CCO Radical in its 3Σ- Ground State by Microwave
Spectroscopy
Lin, Chia-Shih; Chang, Wei-Zhong; Hsu, Hui-Ju; Chang, Bor-Chen
New Dispersed Fluorescence Spectra of Simple Halocarbenes in a Discharge
Supersonic Free Jet Expansion
Radi, Peter P.; Tulej, Marek; Knopp, Gregor; Beaud, Paul; Gerber, Thomas
Double-Resonance Spectroscopy on HCO and H2CO by Two-Color Resonant
Four-Wave Mixing
Fink, E. H.; Ramsay, D. A.
Near Infrared Emission Spectra of HO2 and DO2
Evertsen, R.; Staicu, A.; van Oijen, J. A.; Dam, N. J.; de Goey, L. P. H.;
ter Meulen, J. J.
Cavity Ring Down Spectroscopy of CH, CH2, HCO and H2CO in a Premixed
Flat Flame at both Atmospheric and Sub-atmospheric Pressure
Yurchenko, Sergei N.; Carvajal, Miguel; Jensen, Per; Lin, Hai; Thiel, Walter
Rotation-vibration Motion of Pyramidal XY3 Molecules Described in the Eckart
Frame: Theory and Application to NH3
Chen, Kuo-mei
Resonance-enhanced Multiphoton Ionization Spectroscopy of CH3 and CD3.
Two-photon Absorption Selection Rules and Rotational Line Strengths of the v3and v4-Active Vibronic Transitions
4
58
59
60
61
62
63
64
65
66
67
68
69
70
71
A2-09
A2-10
A2-11
A2-12
A2-13
A2-14
A2-15
A2-16
A2-17
A2-18
A2-19
A2-20
A2-21
Shayesteh, Alireza; Appadoo, Dominique R. T.; Gordon, Iouli; Bernath, Peter F.
The Vibration-Rotation Emission Spectra of Gaseous ZnH2 and ZnD2
Balfour, Walter J.; Brown, John M.; Wallace, Lloyd
Identification and Characterization of Two New Electronic Transitions of the
FeH Radical in the Infrared
Ashworth, Stephen H.; Varberg, Thomas D.; Hodges, Philip J.; Brown, John M.
Detection of the Electronic Spectra of FeCl2 and CoCl2 in the Gas Phase
Merer, A. J.; Peers, J. R. D.; Rixon, S. J.
Free Radicals in the Reaction Products of Zr with Methane: the Electronic
Spectra of ZrC and ZrCH
Tang, Sheunn-Jiun; Chou, Yung-Ching; Lin, Jim Jer-Min; Hsu, Yen-Chu
The Bending Vibrational Levels of Acetylene Cation: A Case Study of the
Renner-Teller Effects with Two Degenerate Bending Vibrations
Yoshida, K.; Kanamori, H.
High Resolution Spectroscopic Studies of Vibrational States in the Triplet
Potential of Acetylene
Lin, I-Feng; Kurniawan, Fendi; Chiang, Su-Yu
Experimental and Theoretical Studies on Rydberg States of H2CS in the Region
130-220 nm
Jacox, Marilyn E.; Thompson, Warren E.
Infrared Spectra of Neutral and Ionic SO2H2 Species Trapped in Solid Neon
Jochnowitz, Evan B.; Zhang, Xu; Nimlos, Mark R.; Varne, Mychel Elizabeth;
Stanton, John F.; Ellison, G. Barney
Polarized IR Spectrum of Matrix-Isolated Propargyl Radicals and Detection of
HC≡CH-CH2OO
Cardenas, R.; Bates, S. A.; Robbins, D. L.; Rittby, C. M. L.; Graham, W. R. M.
Recent Progress in FTIR and DFT Studies on the Vibrational Spectra and
Structures of Group IV Clusters
Delaney, Cailin; Clar, Justin; Cohen, Jodi; Abrash, Samuel A.
Photochemistry of HI-Allene Complexes in Argon Matrices
van de Meerakker, S. Y. T.; Vanhaecke, N.; Meijer, G.
Decelerating OH and NH Radical Beams
Hu, Shui-Ming; Liu, An-Wen; He, Sheng-Gui; Zheng, Jing-Jing; Lin, Hai; Zhu,
Qing-Shi
Inter-bonds Crossing Dipole Moment and Stretching Vibrational Bands
Intersities of the Group V Hydrides
5
72
73
74
75
76
77
78
79
80
81
82
83
84
Tuesday Evening, 27 July, 2004
No.
B1-01
B1-02
B1-03
B1-04
B1-05
B1-06
B1-07
B1-08
B1-09
B1-10
B1-11
Authors and Title
Capozza, G.; Leonori, F.; Segoloni, E.; Balucani, N.; Stranges, D.; Volpi, G. G.;
Casavecchia, P.
Crossed Molecular Beam Studies of Radical-radical Reactions: O(3P) + C3H5
(Allyl)
Balucani, N.; Capozza, G.; Segoloni, E.; Cartechini, L.; Bobbenkamp, R.;
Casavecchia, P.; Bañares, L.; Aoiz, F. J.; Honvault, P.; Bussery-Honvault, B.;
Launay, J.-M.
The Dynamics of Prototype Insertion Reactions: Crossed Beam Experiments
versus Quantum and Quasiclassical Trajectory Scattering Calculations on Ab
Initio Potential Energy Surfaces for C(1D) + H2 and N(2D) + H2
Lin, Ming-Fu; Dyakov, Yuri A.; Lin, Sheng-Hsien; Lee, Yuan T.; Ni, Chi-Kung
Photodissociation Dynamics of Pyridine and C6HxF6-x (x = 1~4) at 193 nm
Zhou, Weidong; Yuan, Yan; Zhang, Jingsong
State-to-state Photodissociation Dynamics of OH Radical via the A2Σ+ State and
Fine-structure Distributions of the O(3PJ) Product
McCunn, L. R.; Miller, J. L.; Krisch, M. J.; Liu, Y.; Butler, L. J.; Shu, J.
Molecular Beam Studies of the Photolysis of 2-Chloro-2-butene and the
Subsequent Dissociation of the 2-Buten-2-yl Radical
Shiu, Vincent W. C.; Lin, Jim J.; Liu, Kopin; Wu, Malcom; Parker, David H.
Threshold is More Exciting: Seeing Reactive Resonance in a Polyatomic
Reaction
Martínez-Núñez, Emilio; Marques, Jorge M. C.; Vázquez, Saulo A.
Dissociation of the Methanethiol Radical Cation Induced by Collisions with Ar
Atoms: An Investigation by Quasiclassical Trajectories
Obernhuber, Thorsten; Kensy, Uwe; Dick, Bernhard
The Photodissociation Dynamics of t-Butylnitrite Initiated by Excitation to the
S2 Electronic State
Yang, Sheng-Kai; Chen, Hui-Fen; Liu, Suet-Yi; Wu, Chia-Yan; Lee, Yuan-Pern
Photolysis of 2-Fluorotoluene at 193 nm: Internal Energy of HF Determined
with Time-resolved Fourier-transform Infrared Emission Spectroscopy
Cireasa, D. R.; Moise, A.; ter Meulen, J. J.
Inelastic State-to-state Scattering of Oriented OH by HCl
Castillo, J. F.; Aoiz, F. J.; Banares, L.
Quasiclassical Trajectory Studies of the Cl + CH4 Reaction Using an Ab Initio
Potential Energy Surface Constructed by Interpolation
6
pp.
85
86
87
88
89
90
91
92
93
94
95
B1-12
B1-13
B1-14
B1-15
B1-16
B1-17
B2-01
B2-02
B2-03
B2-04
B2-05
B2-06
B2-07
Pimentel, André S.; Nesbitt, Fred L.; Payne, Walter A.; Cody, Regina J.
Planetary Chemistry of C2H5 Radicals: Rate Constant for the CH3 + C2H5
Reaction at Low Temperatures and Pressures
Chou, Sheng-Lung; Lee, Yuan-Pern; Lin, Ming-Chang
Experimental Studies of the Rate Coefficients of the Reaction O(3P) + CH3OH at
High Temperatures
Li, Zhi-Ru; Wu, Di; Li, Ru-Jiao; Hao, Xi-Yun; Wang, Bing-Qiang; Sun,
Chia-Chung
Electron Donor-Acceptor Bonds in the Methyl Radical Complexes H3C-BH3,
H3C-AlH3 and H3C-BF3: an ab initio Study
Liu, Kuan Lin; Cheng, Chao Han; Tang, Kuo-Chun; Chen, I-Chia
Rapid Intersystem Crossing in Highly Phosphorescent Iridium Complexes
Luo, Liyang; Chiang, Chia-Chen; Diau, Eric Wei-Guang; Lin, Ching-Yao
Ultrafast Electron Transfer and Energy Transfer Dynamics of Porphyrin- TiO2
Nanostructures
Yin, Hong-Ming; Sun, Ju-Long; Cong, Shu-Lin; Han, Ke-Li; He, Guo-Zhong
The Internal Energy Distribution and Alignment Properties of the CH3O (X)
Fragment by the Photodissociation of CH3ONO at 355 nm
Suma, Kohsuke; Sumiyoshi, Yoshihiro; Endo, Yasuki
Fourier-transform Microwave Spectroscopy and FTMW-millimeter-wave
Double Resonance Spectroscopy of XOO (X = Cl, Br) Radicals
Han, Huei-Lin; Chu, Li-Kang; Lee, Yuan-Pern
Detection of Infrared Absorption of Gaseous ClCS Using Time-resolved
Fourier-transform Spectroscopy
Fan, Haiyan; Ionescu, Ionela; Annesley, Chris; Xin, Ju; Reid, Scott A.
On the Renner-Teller Effect and Barriers to Linearity and Dissociation in
HCF(Ã1 A")
Colin, Reginald; Liu, Ching-Ping; Lee, Yuan-Pern
Detection of Predissociated Levels of the SO B 3Σ- State using Degenerate
Four-wave Mixing Spectroscopy
Elliott, N. L.; Fitzpatrick, J. A. J.; Chekhlov, O. V.; Ashworth, S. H.; Western, C.
M.
Electronic Structure from High Resolution Spectroscopy
Dagdigian, Paul J.; Nizamov, Boris; Teslja, Alexey
Cavity Ring-Down Spectroscopy of Polyatomic Transient Intermediates: H2CN
and H2CNH
Pollack, Ilana B.; Konen, Ian M.; Li, Eunice X. J.; Lester, Marsha I.
Significant OH Radical Reactions in the Atmosphere: A New View
7
96
97
98
99
100
101
102
103
104
105
106
107
108
B2-08
B2-09
B2-10
B2-11
B2-12
B2-13
B2-14
B2-15
B2-16
B2-17
B2-18
B2-19
B2-20
B2-21
Muramoto, Yasuhiko; Ishikawa, Haruki; Mikami, Naohiko
~
First Observation of the B (1A1) State of SiH2 and SiD2 Radicals by the OODR
Spectroscopy
Bernath, P.; Bauschlicher, C. W.; Dulick, M.; Ram, R. S.; Burrows, A.
Metal Hydrides in Astronomy
O'Brien, Leah C.; Hardimon, Sarah
Fourier Transform Spectroscopy of Gold Oxide, AuO
Balfour, Walter J.; Li, Runhua; Jensen, Roy H.; Shephard, Scott A.; Adam, Allan
G.
The First Observation of the Rhodium Monofluoride Molecule Jet-cooled Laser
Spectroscopic Studies
Miller, Terry A.
Spectroscopy of Free Radicals in Hydrocarbon Oxidation
Chou, Yung-Ching; Chen, I-Chia; Hougen, Jon T.
Anomalous Splittings of Torsional Sublevels Induced by the Aldehyde Inversion
Motion in the S1 State of Acetaldehyde
Lee, P. C.; Yang, J. C.; Nee, J. B.
Absorption Spectra of O2 and NO in 105-200 nm Wavelength Region Measured
by using a Supersonic Jet
Willitsch, Stefan; Innocenti, Fabrizio; Dyke, John M.; Merkt, Frédéric
Rovibronic Energy Level Structure of the Two Lowest Electronic States of the
Ozone Cation
Lo, Wen-Jui; Chen, Hui-Fen; Chou, Po-Han; Lee, Yuan-Pern
Isomers of OCS2: IR Absorption Spectra of OSCS in Solid Argon
Zhang, Xu; Kato, Shuji; Bierbaum, Veronica M.; Ellison, G. Barney
Gas-Phase Reactions of Organic Radicals and Diradicals with Ions
Larsson, M.; McCall, B. J.; Huneycutt, A. J.; Saykally, R. J.; Geballe, T. R.;
Djurić, N.; Dunn, G. H.; Semaniak, J.; Novotny, O.; Al-Khalili, A.; Ehlerding,
A.; Hellberg, F.; Kalhouri, S.; Neau, A.; Paál, A.; Thomas, R.; Österdahl, F.
H3+ Dissociative Recombination and the Cosmic-Ray Ionisation Rate towards ζ
Persei
Oguchi, T.; Hattori, T.; Matsui, H.
The Reaction Mechanism of O(1D) with Ethylene: the Product Yield
Measurements of OH, CH2CHO and H atom
Geppert, W. D.; Thomas, R.; Ehlerding, A.; Hellberg, F.; Österdahl, F.; Millar, T.
J.; Semaniak, J.; af Ugglas, M.; Djuric, N.; Larsson, M.
Dissociative Recombination of Astrophysically Important Isoelectronic Ions
Peterka, Darcy S.; Kim, Jeong Hyun; Wang, Chia C.; Ahmed, Musahid;
Neumark, Daniel M.
Photoelectron Spectroscopy of Nitric Oxide Doped in Helium Droplets
8
109
110
111
112
113
114
115
116
117
118
119
120
121
122
Wednesday Afternoon, 28 July, 2004
No.
C1-01
C1-02
C1-03
C1-04
C1-05
C1-06
C1-07
C1-08
C1-09
C1-10
C1-11
Authors and Title
Capozza, G.; Leonori, F.; Segoloni, E.; Volpi, G. G.; Casavecchia, P.
Dynamics of HCCO and CH2 Radical Formation from the Reaction O(3P) +
C2H2 in Crossed Beams using Soft Electron Impact Ionization for Product
Detection
Capozza, G.; Segoloni, E.; Volpi, G. G.; Casavecchia, P.
Towards the "Universal" Product Detection in Crossed Beam Reactive
Scattering Experiments using Soft Electron Impact Ionization: Dynamics of
Vynoxy, Acetyl, Methyl, Formyl, and Methylene Radicals and Ketene Formation
from the Reaction O(3P) + C2H4
Liu, Chen-Lin; Hsu, Hsu Chen; Ni, Chi-Kung
Photodissociation of I2+ Studied by Velocity Map Imaging
Higashiyama, Tomohiko; Ishida, Masayuki; Honma, Kenji
Dynamics of Reaction, Y(2D3/2, 5/2) + O2(X3Σ−g) → YO(A2Π) + O(3PJ), Studied
by Crossed Beam-chemiluminescence Technique
Miller, J. L.; McCunn, L. R.; Krisch, M. J.; Butler, L. J.; Shu, J.
Molecular Beam Studies of the Dissociation and Isomerization of Radical
Isomers: The Influence of the Electronic Wavefunction in the Dissociation
Dynamics of Vinoxy Radicals
Chang, Chushuan; Luo, Chu-Yung; Liu, Kopin
Mode- and State-selected Photodissociation of OCS+ by Time-sliced Velocity
Mapping Image Technique
Martínez-Núñez, Emilio; Vázquez, Saulo A.
Quasiclassical Trajectory Study of the 193 nm Photodissociation of CF2CHCl
Fujimura, Yo; Tamada, Hisashi; Imai, Yoshiyuki; Mitsutani, Kazuya; Kajimoto,
Okitsugu
Reinvestigation of O(1D)+H2O Reaction: Examination of the Contribution of
Excited States
Bahou, Mohammed; Lee, Yuan-Pern
Photodissociation Dynamics Investigated with a Pulsed Slit-jet and
Time-resolved Fourier-transform Spectroscopy
Lee, Sheng-Jui; Chen, I-Chia
Ab Initio Studies for Dissociation Pathway and Isomerization of Crotonaldehyde
Ho, Jr-Wei; Yang, Chia-Ming; Lai, Ta-Jen; Cheng, Po-Yuan
The Use of Ultrafast Photodissociation as a Probe for Studies of Electronic
Energy Transfer Dynamics
9
pp.
123
124
125
126
127
128
129
130
131
132
133
C1-12
C1-13
C1-14
C1-15
C1-16
C1-17
C2-01
C2-02
C2-03
C2-04
C2-05
C2-06
C2-07
C2-08
C2-09
C2-10
Oum, Kawon; Sekiguchi, Kentaro; Luther, Klaus
The Role of Radical-Molecule Complexes in the Recombination Kinetics of
Benzyl Radicals
Alam, M. S.; Rao, B. S. M.; Janata, E.
Reactions of •OH and H• with Aliphatic Alcohols: A Pulse Radiolysis Study
Cheng, Mu-Jeng; Chu, San-Yan
Substituent Effect on Structure and Bonding of Bertrand Diradical (X2P)2(BY)2
Guss, Joseph; Kable, Scott
Characterisation of the CCl2 Ã State
Kumae, Takashi; Arakawa, Hatsuko
Assessment of Training Effects on Levels of Serum Total Anti-oxidative Activity
in Matured Rats using Luminol-dependent Chemiluminescence
Dong, Feng; Whitney, Erin; Zolot, Alex; Deskevich, Mike; Nesbitt, David J.
High Resolution Spectroscopy and Reaction Dynamics of Free Radicals
Katoh, Kaoru; Sumiyoshi, Yoshihiro; Endo, Yasuki; Hirota, Eizi
FTMW and FTMW-MMW Double Resonance Spectroscopy of the CH3OO
Radical
Juances-Marcos, Juan Carlos; Althorpe, Stuart C.
Geometric Phase and the Hydrogen-Exchange Reaction
Fan, Haiyan; Ionescu, Ionela; Annesley, Chris; Xin, Ju; Reid, Scott A.
Polarization Quantum Beat Spectroscopy of HCF(Ã1A"): 19F and 1H Hyperfine
Structure, Zeeman Effect, and Singlet-triplet Interactions
Liu, Ching-Ping; Reid, Scott A.; Lee, Yuan-Pern
Two-color Resonant Four-wave Mixing Spectroscopy of Highly Predissociated
Levels in the à 2A1 State of CH3S
Ahmed, K.; Balint-Kurti, G. G.; Western, C. M.
Exploring the Potential Energy Surfaces of C3
Zhang, Guiqiu; Chen, Kan-Sen; Merer, Anthony J.; Hsu, Yen-Chu; Chen,
Wei-Jan; Sadasivan, Shaji; Liao, Yean-An; Kung, A. H.
Perturbations in the à 1Πu, 000 Level of C3
Marshall, Mark D.; Greenslade, Margaret E.; Davey, James B.; Lester, Marsha
I.
Partial Quenching of Orbital Angular Momentum in the OH-Acetylene Complex
Fujii, Asuka; Miyazaki, Mitsuhiko; Ebata, Takayuki; Mikami, Naohiko
Infrared Spectroscopy of Large-sized Protonated Water Cluster Cations:
Development of the 3-Dimensional Hydrogen Bond Network with Cluster Size
Luh, Wei-Tzou
Electronically-excited Singlet States of LiH
O'Brien, Leah C.; O'Brien, James J.
Intracavity Laser Spectroscopy of NiH
10
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
C2-11
C2-12
C2-13
C2-14
C2-15
C2-16
C2-17
C2-18
C2-19
C2-20
C2-21
Jakubek, Zygmunt J.; Nakhate, Sanjay; Simard, Benoit; Zachwieja, Mirek
Spectroscopy of Si+NH3 and Si-PH3 Reaction Products: Rovibronic Structure of
the Ground Electronic States of SiNSi and PH2
Varberg, Thomas D.; Le Roy, Robert J.
Isotope Dependence and Born-Oppenheimer Breakdown in Mid- and
Far-Infrared Spectra of Cadmium Hydride
Baek, Dae Youl; Wang, Jinguo; Doi, Atsushi; Kasahara, Shunji; Baba, Masaaki;
Katô, Hajime
Doppler-free Two-photon Excitation Spectroscopy and the Zeeman Effect of the
1011401 Band of the S1 1B2u←S0 1A1g Transition of Benzene-d6
150
151
152
Huang, Cheng-Liang; Liu, Chen-Lin; Ni, Chi-Kung; Hougen, Jon T.
Electronic Spectra of Molecules with Two C3v Internal Rotors: Torsional
Analysis of the A 1Au – X 1Ag LIF Spectrum of Biacetyl
Willitsch, Stefan; Dyke, John M.; Merkt, Frédéric
Rotationally Resolved Photoelectron Spectrum of NH2 and ND2: Rovibrational
~
a + 1 A1 and X + 3 B1 States
Energy Level Structure of the ~
153
Wu, Yu-Jong; Chou, Chun-Pang; Lee, Yuan-Pern
Isomers of CNO2: Infrared Absorption of ONCO in Solid Neon
Chou, Chun-Pang; Wu, Yu-Jong; Lee, Yuan-Pern
IR Spectroscopy of Ge(NO) and Ge(NO)2 Isolated in Solid Argon
Ehlerding, A.; Geppert, W.; Zhaunerchyk, V.; Hellberg, F.; Thomas, R.; Arnold,
S. T.; Viggiano, A. A.; Semaniak, J.; Österdahl, F.; af Ugglas, M.; Larsson, M.
Dissociative Recombination of Hydrocarbon Ions
Thomas, R. D.; Ehlerding, A.; Geppert, W.; Hellberg, F.; Larsson, M.; Rosen, S.;
Zhaunerchyk, V.; Bahati, E.; Bannister, M. E.; Vane, C. R.; Petrignani, A.; van
der Zande, W. J.; Andersson, P.; Pettersson, J. B. C.
The Effect of Bonding on the Fragmentation of Small Systems
Hu, Qichi; Hepburn, John
Dynamics and Spectroscopy of Threshold Photoion-Pair Formation
Chen, Chun-Cing; Wu, Hsing-Chen; Tseng, Chien-Ming; Yang, Yi-Han; Chen,
Yit-Tsong;
One- and Two-photon Excitation Vibronic Spectra of 2-methylallyl Radical at
4.6-5.6 V
155
11
154
156
157
158
159
160
12
Abstracts of Invited Lectures
13
14
M1
Chemical Dynamics Studied by Time-Resolved Photoelectron Imaging
Toshinori Suzuki
Chemical Dynamics Laboratory, Discovery Research Institute
RIKEN (Institute of Physical and Chemical Research)
Wako, Saitama 351-0198, JAPAN
As the Born-Oppenheimer approximation indicates, chemical change is driven by
electrons. Observation of rapid changes of electronic state or electron configuration during the
course of chemical reaction will be essential for elucidating the dynamics. In the last decade,
solid-state ultrafast laser technology has been well established to allow various types of
pump-probe experiments of chemical reactions; however, further efforts seemed to be
necessary to directly observe electronic dynamics. We have combined femtosecond
pump-probe ionization method with two-dimensional imaging of photoelectron scattering
distribution to observe electronic dephasing processes in real-time. In addition to the
electronic dynamics, vibrational, and rotational wavepacket motions vary the kinetic energy
and ejection angle of photoelectrons, which makes time-resolved photoelectron imaging to be
a powerful tool for studying chemical dynamics. In this talk, we will present the method,
some recent results, problems, and future possibilities.
“Non-adiabatic dynamics effects in Chemistry revealed by time-resolved charged particle imaging”, T.
Suzuki and B.J. Whitaker, Int. Rev. Phys. Chem. 20, 313 (2001).
“Time-resolved photoelectron spectroscopy and imaging”, T. Suzuki in Modern Trends in Chemical
Reaction Dynamics, Advanced Series in Physical Chemistry, (World Scientific, 2004).
15
M2
Time Resolved Solvent Rearrangement Dynamics
Mark Taylor1, Felician Muntean1, Anne McCoy2, Jack Barbera,
Todd Sanford, Jeff Rathbone, Django Andrews, and W. Carl Lineberger1
1
1
JILA and Department of Chemistry and Biochemistry, Boulder, CO, USA
JILA Visiting Fellow, 2003; Permanent Address, Ohio State University, Columbus, OH, USA
A femtosecond negative ion-neutral-positive ion charge reversal apparatus is
employed to investigate transient neutral species evolving along a reaction coordinate. We
report studies of the rearrangement dynamics of Cu(OH2) and Cu(OH2)2 produced by
photodetachment of the corresponding anion. Negative ion photoelectron imaging
spectroscopy is employed to characterize the initial anion. Following a controlled delay
period, a second ultrafast tunable laser pulse (photon energy close to that of the Cu 2P excited
state) initiates resonant multiphoton photoionization of the time-evolving Cu···OH2 complex.
The time-resolved Cu+ and Cu+(OH2) signals provide information both on the prompt
dissociation of the complex and on the slower (10s of ps) energy redistribution between
internal rotational and radial modes of the evolving complex. Calculations of the time
evolution of the anion geometric configuration on the neutral potential energy surface yield
deeper insight into the nature of the rearrangement process and the energy flow within the
complex.
Recent studies on other partially solvated systems will be briefly discussed.
Supported by NSF and AFOSR
16
M3
Ultrafast X-Rays: Time-Resolved Photoelectron Processes
in Molecular Dissociation
Stephen R. Leone, Astrid Müller, Jürgen Plenge, Louis Haber, and James Clark
Departments of Chemistry and Physics and Lawrence Berkeley National Laboratory
University of California, Berkeley, CA 94720 USA
srl@cchem.berkeley.edu
http://chem.berkeley.edu/people/faculty/leone/leone.html
Radical chemistry and production are investigated by ultrafast time-resolved
photoelectron spectroscopy. High-order harmonics of a Ti:sapphire laser are produced in the
vacuum ultraviolet or soft x-ray spectral region to serve as the probe pulses for valence shell
and core level photoelectron spectra of transient and dissociating species. Soft x-ray
femtosecond pulses are generated by focusing intense 800 nm pulses into a rare gas pulsed jet
of Ar or Ne, producing the probe photons at every odd harmonic of 800 nm with energies up
to 100 eV. Photofragmentation dynamics of small molecules is initiated with visible or
ultraviolet pulses from the same master laser system. Two types of time-resolved
photoelectron spectroscopies, x-ray photoelectron (XPS) and valence band photoelectron
(PES), probe between different potential surfaces of the molecules. Diatomic molecules,
such as bromine, are excited to a repulsive dissociative state or a bound electronic state, and
selected harmonics are used to obtain time-resolved photoelectron spectra. The resulting
bromine atom radicals are detected as they are produced in real time, and these signals are
related to the timescale for the free atomic species to be formed. The wave packet amplitude
on the dissociative state is observed and related to the above threshold ionization processes in
the molecule, which occur simultaneously. Relative ionization cross sections are determined
as a function of probe wavelength. New experiments emphasize dissociation and
intramolecular processes in polyatomic molecule systems. Results are presented for the
production and characterization of the harmonics, including spectral bandwidth
determinations, temporal resolution, and the use of the harmonics for stable-molecule and
dissociating-state core level and valence shell photoelectron spectroscopy. Related high
resolution studies of molecules and radicals are performed at the Chemical Dynamics
Beamline of the Advanced Light Source. A recirculating-linac-based concept for ultrafast
x-ray pump-probe science is being developed, and the potential for studies with this possible
future facility are also discussed.
17
M4
Manipulation of Molecules with Electric Fields
Gerard Meijer
Fritz-Haber-Institut der Max-Planck-Gesellschaft,
Faradayweg 4-6, D-14195 Berlin, Germany
and
FOM Institute for Plasmaphysics Rijnhuizen,
Edisonbaan 14, NL-3439 MN Nieuwegein, The Netherlands
During the last years we have been experimentally exploring the possibilities of
manipulating neutral polar molecules with electric fields [1]. Arrays of time-varying,
inhomogeneous electric fields have been used to reduce in a stepwise fashion the forward
velocity of molecules in a beam. With this so-called 'Stark decelerator', the equivalent of a
LINear ACcelerator (LINAC) for charged particles, one can transfer the high phase-space
density that is present in the moving frame of a pulsed molecular beam to a reference frame
at any desired velocity; molecular beams with a computer-controlled (calibrated) velocity and
with a narrow velocity distribution, corresponding to sub-mK longitudinal temperatures, can
be produced. These decelerated beams offer new possibilities for collision studies, for
instance, and enable spectroscopic studies with an improved spectral resolution; first
proof-of-principle high-resolution spectroscopic studies have been performed. These
decelerated beams have also been used to load neutral ammonia molecules in an electrostatic
trap at a density of (better than) 107 mol/cm3 and at temperatures of around 25 mK. In
another experiment, a decelerated beam of ammonia molecules is injected in an electrostatic
storage ring. The package of molecules in the ring can be observed for more than 50 distinct
round trips, corresponding to 40 meter in circular orbit and almost 0.5 sec. storage time,
sufficiently long for a first investigation of its transversal motion in the ring. A scaled up
version of the Stark-decelerator and molecular beam machine has just become operational,
and has been used to produce decelerated beams of ground-state OH and electronically
excited (metastable) NH radicals. The NH radical is particularly interesting, as an optical
pumping scheme enables the accumulation of decelerated bunches of slow NH molecules,
either in a magnetic or in an optical trap. By miniaturizing the electrode geometries, high
electric fields can be produced using only modest voltages. A micro-structured mirror for
neutral molecules that can rapidly be switched on and off has been constructed and used to
retro-reflect a beam of ammonia molecules with a forward velocity of about 30 m/s. This
holds great promise for miniaturizing the whole decelerator, trap and storage ring for future
applications.
References
[1] H.L. Bethlem and G. Meijer, Int. Rev. Phys. Chem. 22, 73 (2003)
18
M5
Rotationally Resolved Spectra of Transitions Involving Motion of the
~
~
Methyl Group of Acetaldehyde in the System A 1A″− X 1A′
Yung-Ching Chou,1 Cheng-Liang Huang,1 Chi-Kung Ni2, A. H. Kung2, Jon T. Hougen3, and
I-Chia Chen1
1
Department of Chemistry, National Tsing Hua University, Hsinchu, Taiwan 30013,
2
3
Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan 106
Optical Technology Division, National Institute of Standards and Technology, Gaithersburg,
Maryland 20899-8441
~
~
Fluorescence excitation spectra, at resolution 0.02 cm-1, in the system A 1A″− X 1A′
were recorded for acetaldehyde in a supersonic jet. We performed full rotational analysis of
bands 14 00+15 0n and 14 00 −15 0n , for n = 0 – 5, in which 140+ and 140- denote the two inversion
tunneling components of the aldehyde hydrogen out of plane bending, in the vibrational
~
ground state of A 1A″.
Torsional levels from the lowest energy to beyond the methyl
torsional barrier up to 370 cm-1 are assigned. These high energy states lying above the
torsional barrier display character between the limits of torsional vibrational motion and free
internal rotor motion, so that the close-lying 5A2 and 6A1 states mix for K > 0, and K states in
the E sublevel are widely split.
Anomalous transitions (∆Ka = 0, ∆Kc = 0) to A sublevels are
observed for bands 14 00 +15 04 and 14 00 −15 30 . The positions of A and E sublevels in 140-15n
cannot be fitted with a program involving only interaction of torsion and rotation,
furthermore for n = 0–1 states the A/E splitting is reversed from those in 140+15n.
Interaction with inversion evidently varies the splitting of torsional sublevels and the K
structure.
19
M6
High Resolution Mass Selective UV Spectroscopy of Molecules and Clusters
S. Chervenkov, S. Georgiev, K. Siglow, J. Braun, T. Chakraborty, P. Wang, and H. J. Neusser
Physikalische und Theoretische Chemie, Technische Universität München,
Lichtenbergstr. 4, D-85748 Garching, Germany
Rotationally resolved UV spectra of molecular clusters in the gas phase have been
measured with 100 MHz resolution and mass selection in a resonance-enhanced two-photon
ionization process [1]. Analyzing the complex rotational structure of the vibronic bands of
hydrogen-bonded clusters of aromatic molecules with water we have found information on
the water position and the intermolecular vibrational dynamics. Results are presented for
water complexes of benzonitrile, indole, and 4-fluorostyrene. Recently the technique has been
successfully applied to flexible molecules of biological importance: the neurotransmitters
ephedrine [2] and 2-phenylethanol. To better understand the conformational dynamics and the
role of the intramolecular hydrogen bonds for the conformational stability we performed ab
initio calculations.
Combining pulsed high resolution and pulsed field ionization techniques we were able to
resolve individual high Rydberg states (45 < n < 110) for the first time in a polyatomic
molecule, benzene, and its van der Waals complexes with Ne, Ar, and Kr [1]. The series limits
represent the individual rotational states of the respective radical cation yielding structural
information on the van der Waals distance of the noble gas atom and on spin orbit coupling in
the benzene radical cation induced by the external heavy noble gas atom.
Mass analyzed pulsed field threshold ionization (MATI) of bunches of very high Rydberg
states is a powerful method for vibrational spectroscopy of radical cations and their
production with defined internal energy. The mass selectivity allows us to detect with high
precision the dissociation threshold of van der Waals bound aromatic radical cations with
noble gases [3-5] and of hydrogen-bonded aromatic molecule-water complexes
3-methylindole-water and –benzene [6]. The ionization of the complex leads to strengthening
of the hydrogen bond by factor of three caused by the additional charge.
[1] H. J. Neusser, K. Siglow, Chem. Rev. 100, 3921 (2000).
[2] S. Chervenkov, P. Q. Wang, J. E. Braun, H. J. Neusser, submitted to J. Chem. Phys.
[3] H. Krause, H. J. Neusser, J. Chem. Phys. 97, 5923 (1992).
[4] J. E. Braun, H. J. Neusser, Mass Spectrom. Rev. 21, 16 (2002)
[5] S. Georgiev, T. Chakraborty, H. J. Neusser, J. Phys. Chem. 108, 3304 (2004)
[6] S. Georgiev, H. J. Neusser, Chem. Phys. Letters 189, 24 (2004)
20
M7
Reaction Dynamics of Atomic Oxygen with Hydrocarbon Radicals
Jong-Ho Choi
Department of Chemistry, Korea University, Seoul 136-701, Korea
The reaction dynamics of ground-state atomic oxygen (O(3P)) with propargyl (C3H3) radicals
have first been investigated by applying laser induced fluorescence (LIF) spectroscopy in a
crossed beam configuration.
New exothermic channels (1) and (2) were observed, and the
nascent internal state distributions of some products showed substantial bimodal internal
excitations.
O(3P) + C3H3
→
C3H2 + OH
(1)
→
C3H2O + H
(2)
We also performed ab initio, RRKM (Rice-Ramsperger-Kassel-Marcus) and prior
calculations to characterize the reaction mechanism and energy partitioning. It has been
found out that the surprising difference in the potential energy surfaces for the two reactions
plays a critical role in understanding the reaction mechanisms.
We hope this work sheds
some light on the gas-phase atom-radical dynamics at the molecular level, which has been
very little explored so far.
[1] H.C. Kwon, J.H. Park, H. Lee, H.K. Kim, Y.S. Choi, and J.H. Choi*, J. Chem. Phys.
(Communications) 116. 2675 (2002).
[2] J.H. Park, H. Lee, H.C. Kwon, H.K. Kim, Y.S. Choi, and J.H. Choi*, J. Chem. Phys. 117.
2017 (2002).
[3] J.H. Park, H. Lee, Y.S. Choi, and J.H. Choi*, J. Chem. Phys. 119, 8966 (2003).[4]. H. Lee,
S.K. Joo, L.K. Kwon, J.H. Park, Y.S. Choi, and J.H. Choi*, J. Chem. Phys. (Communications)
119, 9337 (2003).[5] H. Lee, S.K. Joo, L.K. Kwon, and J.H. Choi*, J. Chem. Phys. 120, 2215
(2004).
[6] S.K. Joo, L.K. Kwon, H. Lee, and J.H. Choi*, J. Chem. Phys. 120, 7976 (2004).
21
M8
Theoretical Studies of Reactions of Hyperthermal O(3P)
Diego Troya and George C. Schatz
Department of Chemistry, Northwestern University, Evanston, IL 60208-3113 USA
Recently, Tim Minton at Montana State has performed a series of crossed molecular
beam experiments involving the reaction of hyperthermal oxygen atoms (several eV energies)
with H2, methane, ethane, propane and with polymer surfaces. These experiments are of
importance as they relate to the interaction of O(3P) found in low earth orbit with the
polymer-containing surfaces of space craft. This talk will describe a series of computational
simulations designed to model these reactions. The calculations are based on direct dynamics
calculations in which the MSINDO semiempirical electronic structure method is used to
determine forces for each time step in classical molecular dynamics simulations. For our
gas/surface simulations we also use QM/MM (quantum mechanics/molecular mechanics)
calculations in which the portions of the polymer that are close to the O atom are treated as
quantum atoms and the rest are described with molecular mechanics. We have calibrated the
quality of the MSINDO potential surface through extensive calibration with higher quality ab
initio calculations.
Although hydrogen abstraction to give OH plus an alkyl radical is the expected product
for O + alkane reactions, our hyperthermal results show that collision energies above 2 eV
lead to new reaction pathways, including addition of the O atom with H elimination to
produce alkoxy radicals, direct C-C bond breakage, direct water formation as well as aldehyde
formation. In certain cases we have been able to determine the importance of excited state
potential surfaces in the dynamics, as well as intersystem crossing effects. Collision induced
dissociation can play a role in some cases, and we have been able to show how angular
distributions for certain reactions switch from backward to forward peaked as collision energy
is increased.
22
T1
Hydrocarbons in the Atmosphere
F. Sherwood Rowland
Departments of Chemistry and Earth System Science
University of California Irvine, California, 92697, U.S.A.
The local presence of hydrocarbons in the atmosphere has been known for about two
centuries, with identification of specific compounds beginning about a century ago. However,
the first confirmation that methane is present everywhere in the troposphere is generally
attributed to Migeotte's spectroscopic measurements in 1948. Quantitative measurements of
the simultaneous atmospheric presence of O3 and O2 demonstrate that the molar ratio is about
10-6, far in excess of a calculated thermodynamic equilibrium between them of 10-30.
Similarly, the calculated thermodynamic equilibrium concentration of methane in the presence
of O2 and H2O should be 10-140 times that of carbon dioxide. The atmosphere is thus far
from equilibrium, in the former case because of the constant influx of solar radiation, and in
the latter because many of the minor components such as methane are present in detectable
amounts only because of ongoing emissions from biological sources.
The reactive removal of volatile hydrocarbons from the atmosphere is primarily the
consequence of attack by hydroxyl radicals, which are formed by ultraviolet attack on
tropospheric ozone in (1) with the formation of O(1D) atoms which react with water vapor, as
in (2). Hydroxyl radicals can attack saturated hydrocarbons by abstracting H in (3), and the
residual R radical immediately adds an O2 molecule to form RO2 in (4). Hydroxyl radical
formation is favored
+ hυ
→
O(1D) + O2
(1)
O3
→
2 HO
(2)
O(1D) + H2O
→
H2O
+ R
(3)
HO
+ RH
→
RO2
(4)
R
+ O2
in the summer because of more hours of more intense sunlight, and in the tropics by higher
humidity which favors (3) in competition with deexcitation by collisions with N2 or O2.
The average atmospheric lifetime for a molecule I whose primary sink is reaction with
HO can be approximately estimated from its measured laboratory reaction rate k3i versus k3
for a compound of known atmospheric lifetime. With a measured lifetime for anthropogenic
methylchloroform, CH3CCl3, of five years, the alkanes have estimated lifetimes of 8 years for
methane, 2 months for ethane, 2 weeks for propane, and a few hours for ethylene. Because
the rate of north/south mixing of the atmosphere is approximately 15 months, methane is the
only simple hydrocarbon which survives long enough to provide substantial contributions in
both northern and southern hemispheres before being oxidized by HO radicals.
For
molecules such as ethane and propane, a strong seasonal variation is observed in the
temperate and polar latitudes with minimum concentrations in the summer. Because most
hydrocarbons enter the atmosphere in the north, the concentrations there are much very much
higher than in the south.
We began collecting atmospheric samples in remote locations on both sides of the
equator in 1978.
Our measurements of methane in 1979 showed slightly higher
concentrations than in 1978, indicating that its global concentration was rising. Continuation
of this series of measurements have shown an increase from a global average of 1.52 ppmv in
1978 to 1.78 ppmv in 2003. Observations of methane from ice cores by other research
groups show a gradual increase toward present levels from 0.75 ppmv at the beginning of the
industrial revolution two centuries ago. The warming of the atmosphere by accumulation of
23
anthropogenic gases was expanded in the 1970s from a "carbon dioxide problem" to a
"greenhouse gas problem", with the experimental observation of significant increases over
time of methane, nitrous oxide, the chlorofluorocarbons (CFCs), and tropospheric ozone as
additional contributors to the trapping of outgoing infrared radiation. Water vapor is actually
the major absorber of outgoing infrared radiation, but its atmospheric concentration responds
to the temperature of the world's oceans, and increases as the Earth warms. With the
assumption that all of the infrared radiation emitted by the Earth escapes to space, a simple
calculation of the required average temperature for the Earth to emit enough infrared radiation
to balance the incoming solar energy gives a temperature of −18°C. With an average Earth
temperature of +14°C, this leads to a calculation of +32°C for the natural greenhouse effect.
The calculation of a projected temperature increase of 1.4°C to 5.8 °C during the 21st century
is the estimate of the incremental temperature increase which will accrue with the increases in
global atmospheric concentrations of carbon dioxide, methane, nitrous oxide, CFCs,
tropospheric ozone, water vapor and in various aerosols.
The RO2 radicals from (4) can react with NO in reaction (5) to form NO2, and its
subsequent photolysis produces O atoms and then ozone. A very minor product of reaction
(5) leads to the formation of alkyl nitrates, RONO2, which therefore become a marker for the
production of ozone from the main channel of (5) + (6).
We have investigated the
hydrocarbon composition of the air
NO
→
RO + NO2
(5)
RO2 +
hυ
→
NO + O
→→
O3
(6)
NO2 +
in many cities around the world, and have observed not only the importance of vehicular
traffic for the release of reactive hydrocarbons and nitrogen oxides, but also the importance of
liquefied petroleum gas (typically C3 and C4 alkanes) in creation of urban ozone through
reactions (4) to (6). We have also measured very high concentrations of alkane
hydrocarbons in the rural southwest United States as the consequence of hydrocarbon leakage
from the oil and gas industries. These alkanes have been accompanied by elevated alkyl
nitrates, demonstrating that enough NO is present in these to trigger ozone formation even in
these non-urban environments.
We have also participated in numerous aircraft- and ship-based experiments which have
led to other observations of hydrocarbons and their reactions. These include:
(1) their formation by biomass burning, as measured both on the ground and in plumes
thousands of miles from the location of the burning;
(2) removal by chlorine atom reaction in the near-absence of tropospheric ozone at altitudes
below 500 feet above frozen Hudson Bay (Canada); and
(3) increased production of isoprene and alkanes accompanying CO2 decreases during "iron
fertilization" experiments in the Southern Ocean.
All of these experiments have been performed in collaboration with Professor Donald
R. Blake and various members of our research group, and with support from NASA and/or
DOE, NSF, NASDA (Japan) and the Comer Foundation.
24
T2
Atmospheric Measurements of OH and HO2 Radicals
in a Marine Boundary Layer
Hajime Akimoto
Atmospheric Composition Research Program
Frontier Research System for Global Change, Yokohama, Japan
akimoto@jamstec.go.jp
The OH and HO2 radicals are the most important players of atmospheric reactions since
they are the key carriers of chain reactions of tropospheric photochemistry. Therefore, the
comparison between the observed and model-calculated concentrations of OH/HO2 radicals
can provide the most direct validation of tropospheric photochemical theory. Due to the very
low concentration of OH radicals (the order of 106 radicals/cm3 or less), however, reliable
measurement of these radicals has long been delayed since the pioneering attempt in 1970s.
Development of new technology enabled reliable measurement of these radicals on the
ground as well as in the aircraft since the middle of 1990’s. Since then three techniques has
been practically used in the ambient atmospheric application; laser-induced fluorescence(LIF),
differential optical absorption spectroscopy (DOAS), and chemical ionization mass
spectrometry (CIMS).
We developed a laser-induced fluorescence instrument and successfully implemented it in
field campaigns at three remote islands of Japan (Oki, Okinawa and Rishiri Island). At Cape
Hedo of Okinawa Island, the observed daytime level of HO2 agreed closely well with the
model-calculated results constraint to observed concentrations of NOx, hydrocarbonds,
aldehydes, CO, etc. which control “fast photochemistry” to generate and destroy HOx radicals.
This fact suggests that the photochemistry at Cape Hedo, Okinawa is well described by the
current mechanism.
In contrast, at Rishiri Island, the observed daytime concentration of HO2 was consistently
much lower than the model-calculated values in both 2000 and 2003 campaigns. Possible
processes that reduced the daytime HO2 are studied here, with the possibilities of (1)
heterogeneous loss of HO2 on aerosol surfaces, (2) unexpectedly fast HO2+RO2 reactions, and
(3) possible role of iodine chemistry. Analysis of simultaneous measurements of OH and HO2
radicals provides further discussion of unknown factors of atmospheric photochemistry.
25
T3
Infrared Laser Spectroscopy and Chemical Kinetics of Free Radicals
Robert F. Curl, Jiaxiang Han, Shuiming Hu, John Brown, Hongbing Chen, & David Thweatt
Department of Chemistry, Rice Quantum Institute, Rice University, Houston, TX 77005
Our research has two aims: the observation and analysis of the infrared spectra of free
radicals and the investigation of their chemical kinetics. The degenerate CH stretching
fundamental of CH3O is our current interest. The upper state of the degenerate CH stretch
should consist of four subsystems corresponding to the four possible choices of the signs of l
and Σ relative to Λ. Significant progress has been made on this spectrum. Two sets of
subsystems have been observed in the jet-cooled spectrum and J values assigned to the lines
of their p-labeled component subbands. In addition, several apparently isolated subbands
have been assigned to p and J values. However, it is not clear at this time whether both of the
two assigned subsystems belong to the degenerate CH stretch even though they clearly have
perpendicular rotational selection rules. The spectra observed and our efforts to make sense of
them will be described. The infrared kinetic spectroscopy method is also used to explore
radical kinetics. A specific system of current interest is the determination of the product
yields of reactions of O(1D) with CH4.
We have discovered significant hot atom effects even
at buffer gas (He) pressures above 10 Torr.
26
T4
Ab Initio Studies of Free Radical Reactions of Interest to
Atmospheric Chemistry
R. S. Zhu, Z. F. Xu and M. C. Lin
Department of Chemistry, Emory University
Atlanta, GA 30322, USA
Free radical reactions involving HOx, NOx, SOx and ClOx play their pivotal roles in
various aspects of atmospheric chemistry from acid rains to O3-formation in the troposphere
and O3-destruction in the stratosphere. Until recently prediction of their reaction rates and
product-branching ratios over a wide range of P,T-conditions had been difficult and unreliable.
Recent progress made in energy prediction by means of practically reliable computational
methods and rate constant calculations for barrierless radical-radical association processes by
solution of energy- and pressure-dependent master equation coupling all accessible quantum
states of multiple reactive intermediates allows us to estimate rate constants and
product-branching ratios to within kinetic accuracy. Several examples studied in our
laboratory on reactions of some of the aforementioned radicals will be discussed.
27
T5
Significant OH Radical Reactions in the Atmosphere: A New View
Ilana B. Pollack, Ian M. Konen, Eunice X. J. Li, and Marsha I. Lester
Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104-6323 USA
The three-body OH + NO2 + M → HONO2 + M association reaction is of fundamental
importance in atmospheric chemistry because it is an important sink of reactive HOx and NOx
radicals that directly affect the ozone budgets of the troposphere and stratosphere. Until very
recently, HONO2 was believed to be the only product of the OH + NO2 reaction. However, a
surprisingly large discrepancy between OH kinetic loss measurements performed at high and
low pressures has lead several groups to suggest that peroxynitrous acid (HOONO), a less
stable isomer of HONO2, may be a secondary product of this reaction and the coupled HO2 +
NO reaction.
Recently, this laboratory produced HOONO by reaction of photolytically generated
OH and NO2 radicals, stabilized the intermediate in a pulsed supersonic expansion, and
identified the trans-perp (tp) conformer of HOONO through infrared action spectroscopy in
the OH overtone region.[1] Extensive rotational band structure associated with the OH
overtone transition yields structural parameters and its transition dipole moment, which are in
good accord with ab initio values.
The infrared overtone excitation provides sufficient
energy to break the O-O bond of tp-HOONO, producing OH (v=0) fragments that are detected.
The internal energy distribution of the OH fragments is consistent with a prior distribution,
and enables an accurate determination of the HOONO binding energy.
The
spectroscopically derived value is in good accord with recent theoretical results and a kinetic
estimate of its stability.
Comparisons will be made with previous infrared studies of
HOONO conformers isolated in Ar matrices [2] and more recent studies in a discharge flow
tube.[3,4]
Many issues concerning the formation, isomerization, dissociation, and yield of
HOONO under jet-cooled and atmospheric conditions will be discussed in the oral and poster
presentations.
[1] I. B. Pollack, I. M. Konen, E. X. J. Li, and M. I. Lester, J. Chem. Phys. 119, 9981 (2003).
[2] B. M. Cheng, J. W. Lee, and Y. P. Lee, J. Phys. Chem. 95, 2814 (1991); W.-J. Lo and Y. P.
Lee, J. Chem. Phys. 101, 5494 (1994).
[3] S. A. Nizkorodov and P. O. Wennberg, J. Phys. Chem. A 106, 855 (2002).
[4] B. D. Bean, A. K. Mollner, S. Nizkorodov, G. Nair, M. Okumura, S. P. Sander, K. A.
Peterson, and J. S. Francisco, J. Phys. Chem. A 107, 6974 (2003).
28
W1
Free Electrons: The Simplest Free Radicals of them All
O. Petru Balaj1, Iulia Balteanu1, M. K. Beyer1 and Vladimir E. Bondybey1,2,
1
Institute für Physicalishe Chemie, Technische Universität München, Garching
2
Department of Chemistry, University of California, Irvine
Free radicals are usually defined as highly reactive species with unpaired electrons.
Electrons themselves are highly reactive and unpaired and can therefore be considered to be
the simplest free radicals. In the almost two hundred years since Humphrey Davy first noted
the blue color appearing when sodium is dissolved in ammonia, free electrons in solutions
have been extensively studied. More recently it was shown, that solvated gas phase
electrons1 can also be generated, and we have found that a laser vaporization source
developed in our laboratory with supersonic expansion, produces very cleanly hydrated
electron clusters e!(H2O)n with n − 12-100 for studies by Fourier Transform Ion Cyclotron
Resonance (FT-ICR) Mass Spectrometry.
Even in the absence of collisions the trapped clusters gradually disappear due to heating
by the black body infrared background radiation, and interesting size dependent competition
between the loss of ligands and electron detachment. The finite clusters with exactly known
composition are a very convenient medium for electron reaction studies, since unlike bulk
solution “pulsed electrolysis” experiments they are not plagued by the effects of minor
impurities.
We will discus and describe here briefly the rich, multifaceted chemistry of the electron
clusters, whose reactions can be crudely classified into several categories:
a) Many simple, nonpolar molecules and atoms just contribute to cluster fragmentation
b) Polar molecules capable of forming strong, hydrogen bonded networks can be
exchanged for the water ligands, and gradually replace part or even all of the aqueous shell
c) Reactions with species such as O2 or CO2, which can attach the free electron forming an
anion stabilized strongly by hydration, result in replacement of the ionic core of the cluster.
d) With a number of species, for instance acetonitrile or HCl, a true “chemistry” is observed,
where existing covalent bonds are broken and/or new ones formed.
1. M. Armbruster, H. Haberland, and H. G. Schindler, Phys. Rev. Lett. 47, 323 (1981)
2. M. K. Beyer, B. S. Fox, B. M. Reinhard and V. E. Bondybey, J. Chem. Phys. 115, 9288
(2001)
29
W2
High-Resolution Photoelectron Spectroscopic Studies of Ions and Radicals
Frédéric Merkt
ETH Zürich, Physical Chemistry, CH-8093 Zürich, Switzerland
Photoelectron spectroscopy (PES) represents a useful tool to study the photoionization
dynamics of molecules and to study the properties of molecular radicals and ions. In the past
years progress has been made that enables the recording of VUV PE spectra at high resolution
using several variants of the technique of pulsed-field-ionization zero-kinetic energy
(PFI-ZEKE) PES. In our experiments, we record such spectra by monitoring the field
ionization of very high Rydberg states (n > 150) located below each ionization threshold as a
function of the wavenumber of a narrow bandwidth VUV laser. In a first variant, carefully
designed electric field pulse sequences are used to achieve a high selectivity in the field
ionization process and to record PE spectra at a resolution of 0.06 cm-1 [1]. A second variant,
called Rydberg-state-resolved threshold ionization can be used to resolve the high Rydberg
states within each line in a PFI-ZEKE PE spectrum, enabling one to record photoelectron
spectra at a resolution limited by the bandwidth of the laser radiation used (in our case
250 MHz) [2]. Finally, millimeter wave spectroscopy can be used to record transitions
between high Rydberg states at sub MHZ resolution [3]. Our studies have enabled us to
resolve the complete rotational structure and in several cases the spin-rotational fine structure
and even the hyperfine structure in the PE spectra of molecules. A new source of cold radicals
in supersonic expansions has been developed that is compatible with the high-vacuum
requirement of our PFI-ZEKE PE spectrometers and which can be used to study a wide range
of radicals [4]. The talk will present a survey of these developments and illustrate them by PE
spectroscopic measurements carried out on hydride radicals such as NH2, CH2 and C2H5 and
on reactive molecules such as O3.
[1] U. Hollenstein, R. Seiler, H. Schmutz, M. Andrist, and F. Merkt, J. Chem. Phys. 114, 9840
(2001).
[2] R. Seiler, U. Hollenstein, G. M. Greetham, and F. Merkt, Chem. Phys. Lett. 346, 201
(2001).
[3] A. Osterwalder and F. Merkt, Int. Rev. Phys. Chem. 21, 385-403 (2002).
[4] S. Willitsch, J.M. Dyke, and F. Merkt, Helv. Chim. Acta 86, 1152-1166 (2003).
30
W3
Helium Droplets as a Unique Nano-Matrix
for Molecules and Molecular Aggregates
Andrey F. Vilesov
Department of Chemistry, University of Southern California, Los Angeles, CA 90089, USA
In this talk experiments on spectroscopy of molecules and molecular complexes in
helium droplets will be reviewed. Some recent developments include the introduction of
pulsed droplet beams and the application of pulsed infrared lasers to molecular spectroscopy
in droplets. The study of the phthalocyanine (Pc), Mg-Pc and Zn-Pc molecules in helium
droplets is reported. The electronic spectra in the vicinity of the band origins show low
energy vibronic bands. These bands correspond to vibrational modes of several helium
atoms localized by molecular interaction.
In other experiments we used large helium
droplets of 105 – 107 atoms as hosts to assemble molecular clusters.
The rotationally
resolved spectra of the ν1 and ν3 vibrational modes of (NH3)n clusters and the ν3 mode of
(CH4)n (n = 1 – 2x103) clusters in He droplets have been obtained. The quenching of the
molecular rotational motion and the development of the vibrational bands of molecular
clusters upon an increase in cluster size are studied.
31
W4
Non-adiabatic Dynamics of Ionized Neon Clusters
inside Helium Nanodroplets
D. Bonhommeau, A. Viel, and N. Halberstadt
LPQ-IRSAMC, CNRS and University Paul Sabatier, 118 route de Narbonne,
31062 Toulouse, France
One of the most common experimental tools to study host molecules or clusters inside
helium nanodroplets is mass spectrometry, which implies an ionization step. This ionization
usually produces fragmentation of the host molecule or cluster. The purpose of this work is to
determine the role of the helium environment in the dissociation. Is there no effect since these
nanodroplets have been shown to be superfluid, or is any dissociation inhibited because of the
very high heat conductivity of superfluid helium? Ionized rare gas clusters constitute ideal
model systems to study these fragmentation processes. Ionization brings the cluster from the
neutral configuration with bond lengths typical of Van der Waals bonding to the ionic
surfaces where the equilibrium bond lengths are much shorter. The cluster ion is thus
produced in a configuration containing a large amount of internal energy and dissociates.
Experiments by Janda and coworkers [1] have shown that their fragmentation is significantly
hindered, and can even be caged, in helium nanodroplets.
We have set up a simulation [2] of the ionization-dissociation process of these rare gas
clusters in a helium nanodroplet, using the molecular dynamics with quantum transitions
(MDQT) method [3] to treat the inherently multi-surface nature of the dynamics. The
electronic part is evolved quantum-mechanically, while the coordinates of the atoms are
propagated classically, with hops between adiabatic surfaces allowed. The potential energy
surfaces are described in the diatomics in molecules (DIM) model. The helium environment is
described by an ad hoc model, using a friction force acting on atoms with velocities above the
Landau critical velocity. A reasonable range of values for the corresponding friction
coefficient is obtained by comparison with existing experimental measurements.
[1] B.E. Callicoatt, K. F¨orde, T. Ruchti, L. Jung, and K.C. Janda, J. Chem. Phys. 108,
9371 (1998).
[2] D. Bonhommeau, A. Viel and N. Halberstadt, J. Chem. Phys., in press.
[3] J.C. Tully, J. Chem. Phys. 93, 1061 (1990).
32
W5
Free Radicals in Quantum Crystals:
A Study of Tunneling Chemical Reactions
Takamasa Momose
Division of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502, Japan
e-mail: momose@kuchem.kyoto-u.ac.jp
Solid parahydrogen is a unique matrix for the study of chemical reactions of cold
molecules.[1,2]
By virtue of the softness of solid parahydrogen as a quantum crystal,
rotational motion of molecules in the crystal is well quantized as in the gas phase. Moreover,
molecules are mobile in the crystal, so that various chemical reactions occur in the crystal.
As a result, quantitative information on chemical reactions of nearly free molecules at liquid
He temperatures such as tunneling chemical reactions can be obtained directly from the
spectroscopy of molecules in solid parahydrogen.
In the present work, tunneling chemical reactions between deuterated methyl
radicals and the hydrogen molecule in a parahydrogen crystal have been studied by FTIR
spectroscopy. The tunneling rates of the reactions R + H2 → RH + H (R=CD3, CD2H, CHD2,
and CH3) in the vibrational ground state were determined directly from the temporal change
in the intensity of the rovibrational absorption bands of the reactants and products in each
reaction in solid parahydrogen observed at 5 K. The tunneling rate of each reaction was
found to differ definitely depending upon the degree of deuteration in the methyl radicals.
The tunneling rates thus determined were 3.3 ×10-6 s-1, 2.0×10-6 s-1, and 1.0 ×10-6 s-1 for the
systems of CD3, CD2H, and CHD2, respectively. Conversely, the tunneling reaction between
a CH3 radical and the hydrogen molecule did not proceed within a week's time.
The upper
limit of the tunneling rate of the reaction of the CH3 radical was estimated to be 8×10-8 s-1.
The tunneling reaction rates are clearly faster for heavier isotopomers in these systems. The
"anomalous" deuteration effect will be discussed.
1. T. Momose, and T. Shida, Bull. Chem. Soc. Jpn, 71, 1 (1998).
2. T. Momose, H. Hoshina, M. Fushitani, and H. Katsuki, Vib. Spectrosc. 34, 95 (2004).
3. T. Momose, H. Hoshina, N. Sogoshi, H. Katsuki, T. Wakabayashi, and T. Shida, J. Chem.
Phys. 108, 7334 (1998).
4. H. Hoshina, M. Fushitani, T. Momose, and T. Shida, J. Chem. Phys. 120, 3706 (2004).
33
R1
From Pair Correlation to Reactive Resonance in Polyatomic Reactions
Jingang Zhou, W. Shiu, B. Zhang, Jim J. Lin, and Kopin Liu
Institute of Atomic and Molecular Sciences, Academia Sinica, P. O. Box 23-166, Taipei,
Taiwan 106
A novel time-sliced velocity imaging technique has been developed and implemented in
crossed-beam scattering experiments. Using this new approach, a number of atoms/radicals
with methane, such as F, Cl, OH + CH4 etc., and its isotopic variants were investigated. What
revealed from these studies is the coincident information of the state-resolved pair-correlation
of the two products. The correlated state distributions and differential cross sections show
striking differences for various product pairs, which open a new way to unravel the
complexity of a typical polyatomic reaction.
In this talk, we will elucidate the concept of product pair correlation and highlight some
of the major findings. In addition, we will show how such kind of measurements leads to the
discovery of a reactive resonance in six-atom reactions of F + CH4 and F + CHD3.
34
R2
State-to-State-to-State Dynamics of Chemical Reactions:
The Control of
Detailed Collision Dynamics by Quantized Bottleneck States * (i-iii)
Rex T. Skodje1,2
1) Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan
and
2) Department of Chemistry, University of Colorado
It has long been realized that the characteristics of the transition state of a chemical reaction
control the reaction rate constant. More recently, Truhlar and coworkers have established
that quantized bottleneck states (QBS), which lie at the maxima of adiabatic potential curves,
provide a basis to understand the energy dependence of the cumulative reaction probability.
In this presentation, we discuss new work that reveals that the control exerted by the QBS
extends even to highly detailed state-to-state differential cross sections of elementary
reactions.
Using various isotopes of the H+H2 prototype reaction, we show how the
angular dependence and product distribution of the reactions can be rationalized in terms of
the properties of the QBS. The understanding of the (initial) state-to (transition) state-to
(final) state reaction dynamics not only provides a basis to observe the QBS, but also adds
predictive power to the study of reaction dynamics.
* This work was done in collaboration with SD Chao, M. Gustafsson, and the experimental
group of XM Yang.
i) S. A. Harich et al, Nature, 419, 281 (2002).
ii) D. X. Dai, et al, Science, 300, 1730 (2003).
iii) S. A. Harich, et al, J. Chem. Phys., 117, 8341 (2002).
35
R3
The Stereodynamics of Photon-Initiated Reactions
Mark Brouard*
The Physical and Theoretical Chemistry Laboratory,
Department of Chemistry, University of Oxford,
South Parks Road, Oxford OX1 3QZ, United Kingdom
Laser pump-probe techniques have been used to study the stereodynamics of photon initiated
unimolecular and bimolecular processes. The experiments employ polarized photolysis
radiation coupled with either laser-induced fluorescence (LIF) or resonantly enhanced
multiphoton ionisation (REMPI) and velocity-map ion-imaging. Using the latter technique,
we have recently characterized the O(3PJ) photofragments generated in the photodissociation
of N2O at 193nm:
N2O + hv
Æ
N2 + O(3PJ)
The dependence of the ion-images, and integrated image intensities, on laser pump-probe
polarization geometry has enabled us to determine the electronic alignment of the ground state
O-atom photofragments [1]. The data have been used to help identify the electronic channel
responsible for spin-forbidden dissociation in this atmospherically important molecular
system.
Our studies of bimolecular processes are of the photon-initiated type [2], as illustrated
by the example
HX + hv
H + H2O
Æ
Æ
H+X
OH(2ΠΩ)+ H2
These measurements provide a route not just to product quantum state population
distributions, but also to kinetic energy release distributions, which provide information about
scalar pair correlations between the internal excitation in the probed fragment (OH in the
above example) and the co-product (H2), to angular scattering distributions (a two vector
(k,k’) correlation proportional to the differential cross-section), and angular momentum
polarization distributions (a (k,k’,j’) three vector correlation proportional to the polarization
dependent differential cross-sections). Examples will be provided from both our LIF and
ion-imaging work.
[1] M. Brouard, A.P. Clark, C. Vallance, O.S. Vasyutinskii, J. Chem. Phys. 119, 771, (2003).
[2] M. Brouard, P. O'Keeffe, C. Vallance, J. Phys. Chem. A, 106, 3629, (2002).
* email address: mark.brouard@chemistry.ox.ac.uk
36
R4
Photodissociation Dynamics of Polyatomic Molecules
Containing Sulfur: An Experimental Study
F. J..Aoiz 1, L. Bañares, J. Barr, I. Torres, G. A. Pino, G. A. Amaral
Departamento de Química Física I. Facultad de Química. Universidad
Complutense de Madrid. 28040 Madrid. Spain
The photodissociation of the deuterated dimethyl sulfide, CD3SCD3 (DMS), and dimethyl
sulfoxide, CD3SOCD3, DMSO, have been studied at several wavelengths in the UV region
(204-227 nm) using REMPI and time-of-flight mass spectrometry (TOFMS) to measure TOF
profiles, rotational and vibrational REMPI spectra and rotational alignment of the CD3
fragment. The photodissociation of the DMS molecule has been studied in the first (215-230
nm) and the second (200-205 nm) absorption bands. In both cases, the analysis of the TOF
profiles indicates a strongly anisotropic photodissociation (β=-0.9) with a large fraction
(70-80% and 90%, respectively) of the available energy appearing as fragment recoil
translation. In the first absorption band, this fraction is strongly dependent on the excitation
wavelength, supporting the theoretical conjecture [1] that the photofragmentation occurs via
an indirect, albeit rapid, process, involving two strongly coupled excited electronic states and
a non-adiabatic decay [2]. The dissociation in the second absorption band seems to take place
in a single purely repulsive potential energy surface.
The analysis of the results for the photodissociation of DMSO shows that there exist, at least,
three channels leading to formation of CD3. The primary dissociation, S-C bond cleavage,
involves two competing channels with distinct translational energy distributions for the CD3
fragment. The major dissociation pathway, yielding relatively slow and isotropic CD3
fragments, proceeds in a statistical manner on the ground electronic surface following internal
conversion. The second channel (parallel transition) produces a small percentage of
anisotropic and faster CD3 through direct dissociation. By analysing the TOF profiles at
different polarization angles of the dissociation laser and the rotationally-state resolved CD3
REMPI spectra, it has been possible to identify the percentage of the anisotropic dissociation.
[1] M.R. Manaa and D. R. Yarkony, J. Am. Chem. Soc. 116,11444 (1994)
[2] J. Barr, I. Torres, L. Bañares, J. E. Verdasco, and F. J. Aoiz, Chem. Phys Lett. 373, 550
(2003).
37
R5
Photodissociation of Simple Aromatic Molecules
Studied by Multimass Ion Imaging Techniques
Chi-Kung Ni
Institute of Atomic and Molecular Sciences, Academia Sinica, P. O. Box 23-166, Taipei,
Taiwan
An overview of our recent experimental studies of aromatic molecules using multimass
ion imaging technique will be presented. Photodissociation of several simple aromatic
molecules,
including
benzene,
fluorobenzene,
toluene,
m-xylene,
ethylbenzene,
propylbenzene, phenol, pyridine, 4-methylpyridine, and aniline at 248 nm or 193 nm were
investigated under collisionless condition. Photofragment translational energy distributions
and dissociation rates were recorded. They revealed new isomerization and dissociation
channels of these molecules. The experimental data will be discussed in reference to the ab
initio potential energy surfaces and statistical theory results.
38
F1
Spectroscopy and Dynamics of NH Radical Complexes
Galina Kerenskaya, Udo Schnupf, and Michael C. Heaven
Department of Chemistry, Emory University, Atlanta, GA 30322, USA
Spectroscopic and theoretical studies of the binary complexes of NH with He, Ne, and H2
are described. Interest in the NH-He complex stems from identification of NH(X) as a
promising candidate for studies of ultra-cold molecules (paramagnetic ground state with a
large rotational constant). With He buffer gas cooling the stability of NH in a magnetic trap
depends on the details of the NH+He interaction potential. We have probed this interaction
through studies of the A-X transition of NH-He. Preliminary observations appear to be in
good agreement with the results of recent high-level theoretical calculations1.
Studies of the A-X system of NH-Ne yield insights concerning the characteristic energy
level patterns of 3Σ and 3Π complexes. Theoretical predictions have been used to guide the
analysis of the congested ro-vibronic structure of NH(A)-Ne.
The predictions were in
qualitative agreement with the observed structure, but systematic quantitative errors were
noted. Interestingly, contrasting errors were found for the singlet (a and c) and triplet (X and
A) potential energy surfaces.
Complexes of NH with H2 are of interest as they may be used to examine NH+H2→NH2+H
reaction dynamics. This reaction is endothermic for NH(X), so the existence of a stable
NH(X)-H2 complex is expected. Quenching data indicate that the reactions of NH(c) and
NH(A) with H2 do not encounter barriers. Preliminary work on NH-H2 shows that the
ground state complex may be generated in a jet expansion and detected via excitation of the
monomer A-X transition. The spectral features observed to date involve direct excitation of
the continuum. They define a ground state bond dissociation energy of D"0 =35 cm-1.
Experiments are in progress to determine the primary decay channels for the non-fluorescent
quasi-bound levels of NH(A)-H2.
1. H. Cybulski, R. V. Krems, H. R. Sadeghpour, A. Delgarno, J. Klos, G. C. Groenenboom,
A. van der Avoird, D. Zgid and G. Chalasinski, work in progress.
39
F2
Molecules in Cold Atomic Gases: How do They Interact?
Jeremy M. Hutson and Pavel Soldán
Department of Chemistry, University of Durham, Durham DH1 3LE, United Kingdom
There is great interest in cooling molecules and trapping them at temperatures below 1
milliKelvin and especially in producing quantum-degenerate gases of dipolar species. Over
the last few years, several experimental methods have been developed to cool stable
molecules and free radicals to temperatures of tens or hundreds of milliKelvin. These include
buffer gas cooling in cryogenic helium [1], molecular beam decleration using switched
electric fields [2], guiding of the cold fraction from a thermal gas [3], and crossed molecular
beam scattering [4]. However, the cold molecules produced by such methods need further
cooling to reach the ultracold regime below 1 milliKelvin. One promising candidate for this
“second stage” cooling is to inject the cold molecules into a cold atomic gas of Rb or some
other alkali metal and to rely on “sympathetic cooling” of the molecules. However, very little
is known about the interactions between molecules and alkali metal atoms.
We have investigated the interaction between Rb and polar molecules such as NH and OH.
We have carried out ab initio electronic structure calculations to characterize the surfaces. The
strength of the interaction is found to depend very strongly on the spin states involved. For
example, if Rb and NH collide with their electron spins parallel, they interact on a quartet
surface (4A''). The interaction is then dominated by dispersion forces and is relatively weak,
with a well depth of 0.078 eV. If the two species are not spin-aligned, however, they can
interact on the lowest doublet surface (2A''), which has a very much stronger interaction
potential (well depth 1.372 eV) because it is an ion-pair state with an attractive Coulomb
interaction at short range. The dispersion-bound doublet state crosses the ion-pair state at
conical intersections at linear geometries. In this case, strong collisions can occur via a
harpoon mechanism. This effect may be undesirable for sympathetic cooling, because it may
enhance reorientation and three-body collision rates, but it might also be used for production
of extremely polar ultracold molecular complexes. For RbNH, there are electronically excited
states correlating with Rb (2P) that have reasonable Franck-Condon factors to both the
low-energy continuum state Rb (2S) + NH(3Σ) and the ion-pair bound state Rb+NH–. It may
thus be possible to form the very polar Rb+NH– species by stimulated Raman pumping or
even by spontaneous emission.
Similar deeply bound ion-pair states exist for other alkali atom – molecule pairs such as
Rb–OH, but not for Rb–HF.
References
[1] J. D. Weinstein, R. deCarvalho, T. Guillet, B. Friedrich and J.M. Doyle, Nature 395, 148
(1998).
[2] H. L. Bethlem and G. Meijer, Int. Rev. Phys. Chem. 22, 73 (2003).
[3] S. A. Rangwala, T. Junglen, T. Rieger, P. W. H. Pinkse and G. Rempe, Phys. Rev. A 67,
043406 (2003).
[4] M. S. Elioff, J. J. Valentini and D. W. Chandler, Science 302, 1940 (2003).
[5] P. Soldán and J. M. Hutson, Phys. Rev. Lett. 163202 (2004).
40
F3
Optical Stark and Zeeman Spectroscopy of
Transition Metal Containing Radicals
Timothy C. Steimle
Department of Chemistry and Biochemistry
Arizona State University
Tempe, AZ 85287-1604, U. S. A.
Identification and characterization transition metal (TM) metal containing radical
molecules formed in the reaction of TM atoms or clusters with simple gaseous reagents
provide insight into corrosion and catalysis. As is evident from the multitude, and variety, of
molecules identified using time-of-flight mass spectrometry, the difficulties of synthesizing
these ephemeral molecules in the gas phase has largely been overcome by implementing the
laser ablation/gaseous reagent supersonic expansion schemes. Generating collimated
molecular beams and recording the resonant optical spectra at near natural linewidth limits for
the multitude of diatomic molecules produced in these sources is now relatively
straightforward. The ground and excited electronic state permanent electric dipole moments,
extracted from analyzing these optical spectra recorded in the presence of a static electric field,
have been used to establish trends in chemical bonding. The results of our Stark
measurements for diatomic TM nitrides, oxides and carbides will be presented and compared
with simple molecular orbital correlation models and sophisticated ab initio predictions.
The number of TM-containing polyatomic molecules for which ultrahigh resolution
electronic spectra have been recorded and analyzed is relatively small due in part to the
traditional reliance upon LIF detection. Most notable exceptions are the studies of the
dihalides by the Oxford group [1] and the cyanides [2] and methylidynes [3] from by the UBC
group. Recently detected of PtNH and ScCN will be given as examples from our laboratory.
Efforts to apply the absorption-based technique of transient frequency modulation
spectroscopy [4, 5] to the study of these TM containing polyatomic as well as other diatomic
molecules will be summarized.
Although less frequently implemented, optical Zeeman spectroscopy can also provide
valuable insight in the nature of the electronic states through the determination of magnetic
g-factors. Results of our recent optical Zeeman spectroscopic measurements on the A 3Φ X 3∆ band system (“γ-band”) of TiO and the A2Π/B2Σ+ - X 2Σ+ band systems of calcium
monohydride, CaH, will be presented. These molecules are proposed as probes of the ambient
magnetic field in the sun [6]. The goal here is twofold: a) determine magnetic tuning rates
for visible and near infrared spectral features, b) use the extracted g-factors to analyze the
electronic state composition.
1. S. Ashworth and J.M. Brown, J. Mol. Spectrosc. 191, 276-285 (1998).
2. C.T. Kingston, A.J. Merer, T.D. Varberg, J. Mol. Spectrosc. 215(1), 106-127 (2002).
3. M. Barnes, A.J. Merer, and G.F. Metha, J. Mol. Spectrosc. 181, 168-179 (1997)
4. J.C. Bloch, R.W. Field, G.E. Hall, and T.J. Sears, J. Chem. Phys. 101, 1717-1720 (1994).
5. T.C. Steimle, M. L. Costen, G.E. Hall, and T. J. Sears, Chem. Phys. Lett, 319, 363-367
(2000).
6. S. V.Berdyugina, and S. K.Solanki, Astronomy and Astrophysics 385(2), 701-715 (2002)
41
F4
The Bending Vibrational Levels
of C3-Rare-Gas Atom Complexes and C2H2+
Yen-Chu Hsu1,2
1
Institute of Atomic and Molecular Sciences, Academia Sinica, P. O. Box 23-166,
Taipei 106, Taiwan, R. O. C.
2
Department of Chemistry, National Taiwan University, Taipei 106, Taiwan, R. O. C.
Bending vibrations of polyatomic molecules have a strong influence on molecular
dynamics since they can lift the degeneracies of electronic states and/or cause state mixings.
They are not always easy to observe since they often have low frequencies. The bending
levels of two molecular systems have been studied in this work: C3-rare gas van der Waals
complexes and the acetylene cation, C2H2+.
The bending vibrational levels (υb=1-10) of the ground states of the C3-rare gas
complexes were probed by wavelength-resolved emission from several vibronic levels of the
à state.[1] The level structure of the two bending vibrations of each complex, except that of
C3-Ne, has been fitted to a perturbed harmonic oscillator model, where the potential function
has the form V = V1 r cos θ + V2 r 2 cos 2θ ( r is the amplitude of the C3-bending motion and
θ gives the orientation of the rare gas atom relative to the plane of the bent C3 molecule).
The potential function of each complex, obtained from the model fit, will be compared with
that from our ab initio calculations.
~
The trans- and cis-bending vibronic levels of the X 2Πu state of C2H2+ have been
recorded by 1+1′ two-color ZEKE photoelectron spectroscopy via single ro-vibrational levels
of the Ã1Au state of C2H2. Thirty-eight vibronic levels of C2H2+ with υ4=0-6, υ5=0-2 and
K=0-3 have been fitted using a model for the interaction of the electron orbital angular
momentum with the two degenerate bending vibrations and the electron spin. [2] (υ4 and υ5
are the trans- and cis-bending vibrations, respectively). The level structure is complicated by
strong Darling-Dennison resonance between the two bending manifolds; a similar effect has
been previously reported in the ground electronic state of acetylene itself. [3]
[1] G. Zhang, B.-G. Lin, S.-M. Wen, and Y.-C. Hsu, J. Chem. Phys. 120, 3189(2004).
[2] (a) J. T. Hougen, J. Chem. Phys. 36, 519(1962); (b) J. M. Brown, J. Mol. Spectrosc. 68,
412(1977).
[3] J. Plíva, J. Mol. Spectrosc. 44, 145(1972).
42
F5
Electronic Spectra of Carbon Chains and
their Relevance to Astrophysics
John P. Maier
Department of Chemistry, University of Basel
Klingelbergstrasse 80, CH-4056 Basel, Switzerland
The electronic spectra of neutral carbon chains, their cations and anions have been
obtained in the gas phase. Four different approaches have been used. The transitions of the
chain radicals C2nH n=3-6 and of the bare carbons C4, C5, have been detected by cavity
ringdown spectroscopy with a supersonic slit-discharge source. The electronic spectra of the
polyacetylene and cyanopolyacetylene cations such as HC2nH+ and HC2nCN+ n=2,3 have been
measured at high resolution in cell and jet discharges at low temperatures using frequency
modulation absorption spectroscopy. Carbon anion chains of the type Cn- and CnH- with n in
the range 3-10 have been studied by a two colour resonant photodetachment approach. The
electronic transitions of very long polyacetylene chains HC2nH n-4-13 have also been detected
in the gas phase by a two photon ionisations technique. The gas phase spectra obtained in the
laboratory have enabled for the first time a direct comparison with astronomical
measurements in the diffuse medium for polyatomic carbon chains to be made. The
implications of this are discussed.
43
44
Abstracts of Posters
45
46
A1-01
Three-Body Dissociation Dynamics of the Low-Lying Rydberg States of H3
Christopher M. Laperle, Jennifer E. Mann and Robert E. Continetti
Department of Chemistry and Biochemistry, University of California, San Diego
9500 Gilman Drive, La Jolla, CA 92093-0340
The dominant source of H3+ depletion in interstellar clouds is dissociative
recombination (DR) with free electrons and electron-donor molecules. Capture of free
electrons at or near the H3 ionization threshold leads to both two and three-body DR processes,
involving a number of the Rydberg states of H3 with geometries near the D3h ground state of
H3+. The lone dissociative state in this region, the ground 2p 2E′ state, provides the primary
route to dissociation, however, non-adiabatic transitions from high-lying Rydberg states to the
lower-lying Rydberg states are thought to play an important role in DR as they are most
efficiently predissociated by the 2p 2E′ state. This degenerate dissociative state undergoes a
Jahn-Teller distortion into upper and lower repulsive sheets as the nuclei are distorted from
C3v symmetry. These sheets correspond to the three- and two-body dissociation limits
respectively. The coupling between the Rydberg states and the upper sheet of the 2p 2E′
dissociative state governs three-body dissociation.
To examine the three-body dissociation dynamics of the three-lowest Rydberg states
of H3, we have prepared these states by charge-exchange of H3+ with cesium. Translational
spectroscopy of three-body dissociative charge exchange products of fast (3-12 keV) H3+, D3+,
D2H+ and HD2+ with Cs have been performed. Production of the cations in a supersonic
expansion yields a rotationally and vibrationally cold source of H3+ and the isotopomers. A
well-resolved kinetic energy release spectrum was obtained, allowing the three-body
dissociation dynamics of the three lowest Rydberg states to be obtained.
The momentum partitioning among the three H atoms provides a measure of the
nuclear configuration at the point of dissociation for the 2s 2A1′, 2p 2A2″ and 3p 2E′ states for
H3. The data for H3 reveals that the 2s 2A1′ state undergoes three-body dissociation by a C2v
distortion towards a linear configuration. The 2p 2A2″ rotationally couples to the dissociative
ground state largely preserving the initial symmetric configuration, and thus leading to nearly
equal momenta among the products. The most complex dynamics are observed from the 3p
2
E′ state where totally symmetric and asymmetric features are observed with almost equal
probability. This may be interpreted as capturing the Jahn-Teller distortion the nascent 3p
2
E′ state undergoes. D3 exhibits subtle dynamical differences compared to H3 as a result of the
difference in the zero-point energy. For example, the 2p 2A2″ state shows a higher
probability for dissociation away from the totally symmetric geometry. This data provides
valuable information for the development and evaluation of future theoretical models
involving the H3 potential energy surface.
Extension of these efforts to studies of the dissociative recombination of free electrons
with larger polyatomic cations is now undersay. A trochoidal monochromator has been
constructed, allowing merged beam studies of dissociative recombination dynamics and
product branching ratios. Progress on these studies will be reviewed. This work is supported
by AFOSR grant FA9550-04-1-0035.
47
A1-02
Reaction Dynamics of Isotope Exchange Reaction of Singlet Oxygen Atom
with Carbon Dioxide Molecule: A Crossed Molecular Beam Study
Jim J. Lin1,5, Mark J. Perri2, Annalise L. van Wyngarden2, Kristie A. Boering2,3,
Yuan T. Lee1,4
1
Institute of Atomic and Molecular Science, Academia Sinica, Taipei, Taiwan
Department of Chemistry, University of California, Berkeley, California, USA
3
Department of Earth and Planetary Science, University of California, Berkeley, California,
USA
4
Department of Chemistry, National Taiwan University, Taipei, Taiwan
5
Department of Applied Chemistry, National Chiao Tung University, Hsinchu, Taiwan
2
The dynamics of the 18O(1D) + 44CO2 oxygen isotope exchange reaction has been studied
using a crossed molecular beam apparatus at collision energies of 4.2 and 7.7 kcal/mol.
Besides isotope exchange together with quenching to ground state O(3P), a new isotope
exchange channel in which the product oxygen atom remains on the singlet surface is
observed at both collision energies . Electronic quenching of O(1D) is the major channel at
both collision energies, accounting for 84% of isotope exchange at 4.2 kcal/mol and 67% at
7.7 kcal/mol. Isotropic product angular distributions suggest that both channels proceed via a
CO3* complex that is long-lived with respect to its rotational period. Combined with recent ab
initio and statistical calculations by Mebel et al., the long complex lifetimes suggest that
statistical isotope exchange occurs in the CO3* complex, although the existence of a small,
dynamically-driven unconventional isotope effect in this reaction cannot yet be ruled out.
These new molecular-level details may help provide a more quantitative understanding of the
heavy isotope enrichment in CO2 observed in the stratosphere.
48
A1-03
Photoisomerization and Photodissociation of Aniline and 4-Methylpyridine
Chien-Ming Tseng,1 Yuri A. Dyakov,1 Cheng-Liang Huang,1,2 Alexander M. Mebel,1,3, Sheng
Hsien Lin, 1,4 Yuan T. Lee,1,4 and Chi-Kung Ni1*
1
Institute of Atomic and Molecular Sciences, Academia Sinica, P. O. Box 23-166, Taipei,
Taiwan. 2Present address: Department of Applied Chemistry, National Chiayi University,
Chiayi, Taiwan. 3Present Address: Department of Chemistry and Biochemistry, Florida
International University, Miami, FL 33199 USA. 4Chemistry Department, National Taiwan
University, Taipei, Taiwan
Photofragment translational energy distributions and dissociation rates of aniline and
4-methylpyridine at 193 nm were studied by multimass ion imaging techniques. Five
dissociation channels were observed in aniline, including the four major channels of H, H2,
NH2, and NH3 eliminations and one minor channel of CH3 elimination. On the other hand, H
atom and CH3 eliminations were found to be the major channels of 4-methylpyridine and NH2
and NH3 were found to be the minor channels. d5-aniline and d3- 4-methylpyridine were also
studied. H and D atom exchange before dissociation were observed for both molecules. Our
results demonstrate that more than 23% of the ground electronic state aniline and 10% of
p-methyl-pyridine produced from the excitation by 193 nm photons after internal conversion
isomerize to 7-membered ring isomers, followed by the H atom migration in the 7-membered
ring, and then rearomatize to both methyl-pyridine and aniline prior to dissociation. The
significance of this isomerization is that the
carbon, nitrogen, and hydrogen atoms belonging
to the alkyl or amino groups are involved in the
exchange with those atoms in the aromatic ring
during the isomerization.
49
A1-04
H-atom Elimination of n-Propyl and iso-Propyl Radicals:
A Photodissociation Study
Weidong Zhou, Yan Yuan, and Jingsong Zhang
Department of Chemistry and Air Pollution Research Center
University of California, Riverside, CA 92521-0403
U. S. A.
The H-atom elimination channels in the UV photodissociation of jet-cooled n-propyl
and iso-propyl radicals are studied in the region of 237 nm using the high-n Rydberg-atom
time-of-flight technique. Upon excitation to the 3p state by the UV photolysis radiation,
n-propyl radical and iso-propyl radical dissociate into the H atom and propene products. The
product center-of-mass translational energy release of both n-propyl and iso-propyl radicals
have bimodal distributions.
The H-atom product angular distribution in n-propyl is
anisotropic (with β ~ 0.5), and that in iso-propyl is isotropic.
The overall average
translational energy release is ⟨ET⟩ ~ 0.27Eavail for n-propyl and ⟨ET⟩ ~ 0.21Eavail for iso-propyl.
The bimodal translational energy distributions suggest two dissociation pathways: (i) a
unimolecular dissociation pathway from the ground-state propyl after internal conversion
from the 3p state, and (ii) a repulsive pathway directly connected with the excited state of the
propyl radical.
Isotope labeling studies have also been carried out.
photodissociation mechanisms will be discussed.
50
The possible
A1-05
Studies of Photodissociation Dynamics Using Selective Photoionization
Shih-Huang Lee
Research Division, National Synchrotron Radiation Research Center (NSRRC)
101 Hsin-Ann Road, Science Park, Hsinchu 30077, Taiwan, R.O.C.
Yuan T. Lee
Institute of Atomic and Molecular Sciences (IAMS), Academia Sinica
P.O. Box 23-166, Taipei 106, Taiwan, R.O.C.
Products from photodissociation of small molecules have been detected successfully using the
technique of photofragment translational spectroscopy associated with synchrotron-based
photoionization at NSRRC. Compared to conventional electron impact ionization, direct
photoionization with an intense tunable VUV beam has more advantage in chemical dynamics
research. Molecular and radical products even though atomic and molecular hydrogen can
be detected in our molecular beam apparatus. Photodissociations of several small olefins,
alkyl halides, and cyclic compounds have been carried out at 193- or 157-nm excitation.
With such high excitation energy molecules decompose through various dissociation
pathways. Product kinetic energy distributions, branching ratios, and angular anisotropy
parameters (β) have been unraveled from complicated multichannel dissociations.
The
measurements of product kinetic energy distributions and branching ratios allow us to reveal
dissociation dynamics and to understand whether photoexcited molecules dissociate directly
from a repulsive state or from electronic ground state following nonadiabatic transition. The
measurements of product angular distributions allow us to estimate the axis of transition
dipole moment and symmetry of photoexcited state, and to facilitate the recognition of
dissociation process.
51
A1-06
Imaging the Mode-Correlation of Product Pairs
: OH + CD4 → CD3 ( 000 Q, 202 Q) + HOD (ν1 ν2 0)
Bailin Zhang, Weicheng Shiu, Jim J. Lin, and Kopin Liu
Institute of Atomic and Molecular Sciences, Academia Sinica
P.O. Box 23-166, Taipei, Taiwan 106
A crossed molecular beam investigation of the title reaction has been performed, using
the time-sliced ion velocity imaging technique [1] to map out the mode- and state-correlation
of the two coincident product pairs. A (2+1) REMPI scheme was used to interrogate the
products. When the ground state CD3 ( 000 Q) product is probed, the co-products HOD are
mainly backward scattered. And the correlated vibrational branching ratios of the HOD ( ν1 ν2
0 ) are in the order of (200) >> (100) > (110). Here, we adapt the notation of (νOD νbend νOH) to
designate the vibration excitation of the HOD products. The strong similarity between these
findings and those from the analogous OH + D2 → HOD + D reaction [2] seems to suggest
the spectator role of the CD3- moiety in the present reaction. On the other hand, as the
umbrella-excited CD3 ( 202 Q) product is probed, the angular distribution shifts to sideways
peaking. And the correlated vibrational population of HOD changes to (100) > (110) > (200)
≈ (010) ≈ (000), indicating that the CD3- moiety is in fact a very active participant in this
reaction, although the OH bond remains an innocent bystander. The latter conclusion receives
strong support from further investigations of the primary and secondary isotope effects, in
which the nascent vibrational distribution of HOD was found to be very bond-specific with
most of vibrational excitation resided in the newly formed OH or OD bond and the old
OH/OD bond remained largely unexcited.
[1] J. J. Lin, J.G. Zhou; W.C. Shiu; K. Liu, Rev. Sci. Instrum. 74, 2495 (2003)
[2]
B. R. Strazisar; C. Lin; H. F. Davis, Science 290, 958 (2000)
52
A1-07
Photodissociation of 4-Picoline, Aniline and Pyridine:
Ab Initio and RRKM Study
Yuri A. Dyakov,1 Alexander M. Mebel,1,2 S. H. Lin, 1,3 Yuan T. Lee,1,3 and Chi-Kung Ni1
1
Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan. 2 Present
Address: Department of Chemistry and Biochemistry, Florida International University, Miami,
FL 33199 USA. 3 Chemistry Department, National Taiwan University, Taipei, Taiwan
Photodissociation of 4-picoline, aniline and pyridine molecules at 6.4 eV in singlet
state was studied by ab initio quantum chemical calculations. Geometry optimization was
performed by DFT B3LYP/6-31G* approach. Energy of intermediates and transition states
was specified by Gaussian-3 computational scheme. The major decomposition path for
4-picoline is H-atom elimination from CH3-group (91.0 kcal/mol), CH3 elimination (105.9
kcal/mol), HCN elimination (112.4 kcal/mol through complex of 3 and 5-member ring and
115.8 kcal/mol through 7-member ring), and H2 elimination (114.6 kcal/mol). The major
decomposition path for aniline is NH3 elimination (72.0 kcal/mol), H-atom elimination from
NH2 group (88.7 kcal/mol), NH2 elimination (96.1 kcal/mol). In addition to dissociation,
isomerization reactions for picoline and aniline are also possible. The main isomerization
products are 3-picoline, 2-picoline and aniline for 4-picoline, and 4-picoline, 3-picoline,
2-picoline for aniline.
The major decomposition path for pyridine is HCN elimination. There are many
possible ways for this reaction. The preferable reactions are HCN + CH2CHCCH (linear
fragment, 97.3 kcal/mol and 100.7 kcal/mol), HCN + C4H4 (4-member ring, 111.3 kcal/mol),
HCN + CH2C3H2 (3-member ring, 113.1 kcal/mol). The next decomposition path for pyridine
is CHCCH2 + NCCH2 109.8 decay (kcal/mol). There are 4 possible ways for this reaction
with the same final products. The next reaction, CH3 elimination, has 3 possible ways with 2
possible products: CH3 + NCCCCH2 (114.3 kcal/mol) and CH3 + NCCHCCH (113.8
kcal/mol). H-atom elimination is possible from base pyridine through 3 channels: from ortho(106.1 kcal/mol), meta- (112.3 kcal/mol), and para- (110.6 kcal/mol) positions. The reaction
of H2-elimination (many possible ways, the lowest barrier is 108.9 kcal/mol), C2H2
elimination (the lowest barrier is 101.8 kcal/mol) and C2H4 elimination (the lowest barrier is
111.3 kcal/mol) also possible but labored through high intermediate barriers.
53
A1-08
Isomeric Species CH2SH and CH3S Formation from Photodissociation of
Methanethiol at 157 nm
Yin-Yu Lee*, Tzan-Yi Dung, and Shih-Huang Lee
National Synchrotron Radiation Research Center, 101 HsinAnn Road,
Hsinchu Science Park, Hsinchu 300, Taiwan
Wan-Chun Pan and I-Chia Chen
National Tsing Hua University, 101, Section 2 Kuang Fu Road, Hsinchu 300,
Taiwan
Jr-Min Lin, Xueming Yang, and Yuan T. Lee
Institute of Atomic and Molecular Sciences, Academia Sinica,
P.O. Box 23-116, Taipei 107, Taiwan
Synchrotron radiation has been used to investigate the photodissociation of methanthiol
(CH3SH) by the technique of photofragment translational spectroscopy using a molecular
beam apparatus. Although it is well established experimentally that, at 275-193 nm region,
states of CH3SH, 1, 2 1A” are excited and both states decompose to CH3S + H channel which
is dominant the product branching. We investigate the photodissociation of CH3SH at 157 nm,
the S-H fission is a prominent reaction channel still, in addition, a new atomic hydrogen
channel is found from the analysis of translational spectroscopy. By tuning the undulator of
synchrotron, we found the fragment translational spectra shown different shapes at gap 27 and
28mm, equivalent to 8.6 and 9.5 eV, respectively, absent of CH3S component from the
m/e=47 translational spectra at lower photoionization energy, so that we can extract CH2SH
signal from m/e=47 bundle. In addition, from the cracking of photoionization of m/e=47, TOF
spectra of CH3 and CH2 products showed that the cracking comb come from CH3S and
CH2SH components, respectively. On the other hand, experimental results of m/e=2 from
carbon deuterated isotope, CD3SH, shown with momentum-matching to m/e=49, CD2SH
fragment, confirms isomeric transient species CH2SH and CH3S both are primary products
from the photodissociation of 157 nm.
54
A1-09
Photodissociation of Fluorobenzene (C6H5F) at 193 nm Monitored with
Time-resolved Fourier-transform Infrared Emission Spectroscopy
Chia-Yan Wu1, Yu-Jong Wu1, and Yuan-Pern Lee1, 2
1
Department of Chemistry, National Tsing Hua University, Hsinchu 30013, Taiwan
2
Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan
Rotationally resolved emission of HF up to v = 4 is observed after photolysis of C6H5F
at 193 nm. In the period 0.5-1.5 µs after photolysis, HF (v≤4) show similar Boltzmann-type
rotational distribution; with a short extrapolation a nascent rotational temperature 1960 ± 150
K and an average rotational energy of 15 ± 3 kJ mol-1 are determined. Observed vibrational
distribution of (v = 1) : (v = 2) : (v = 3) : (v = 4) = (60±7) : (24±3) : (10.5±1.2) : (5.3±0.5)
corresponds to a vibrational temperature of 6400 ± 1800 K with an average vibrational energy
of 33 ±
9
2
kJ mol−1. A moderate fraction of available energy is partitioned into the internal
energy of HF, with f v ≅ 0.10 ±
0.03
0.01
and f r ≅ 0.045 ± 0.006 . Our observed internal energy
distribution of HF and corresponding distribution of translational energy reported by Huang et
al [1] indicated that the reaction process via four-center (α, β) elimination channel. A
modified impulse model considering displacement vectors of transition states during bond
breaking predicts the rotational distributions of HF satisfactorily for four-center elimination
channels of CF2CHCl and C6H5F. Partition of vibrational energies into HF in these systems is
also consistent with the distances of H－F predicted for associated transition state.
[1] C.-L. Huang, J.-C. Jiang, A. M. Mebel, Y. T. Lee, C.-K. Ni, J. Am. Chem. Soc. 125, 9814
(2003).
[2] C.-Y. Wu, C.-Y. Chung, Y.-C. Lee, and Y.-P. Lee, J. Chem. Phys. 117, 9785 (2002)
55
A1-10
Ultrafast Photodissociation Dynamics of Acetone S2 State at 195 nm
Wei-Kan Chen, Jr-Wei Ho, and Po-Yuan Cheng
Department of Chemistry, National Tsing-Hua University, Hsinchu, Taiwan
We have investigated the photodissociation dynamics of acetone S2 (n,3s) state by using
the combination of femtosecond laser spectroscopy and kinetic-energy resolved time-of-flight
(KETOF) mass spectrometry. In our study acetone was excited at 195nm and the ion
intensities at the parent (58 amu), acetyl (43 amu) and methyl (15 amu) mass channels were
monitored to obtain the corresponding fs mass-resolved transients. The free CH3 fragments
were detected via a 2+1 REMPI scheme at 333.4nm and their translational energy
distributions were measured at different times after the initial excitation by the fs-KETOF
technique. This is the first time the temporal evolution of all species involved in the reaction,
i.e. the initial state, intermediates and products, are probed simultaneously in real time for the
photodissociation of acetone. Our results [1] support the newly proposed mechanism by Diau
et al [2], in which the primary dissociation occurs via a relative lower barrier on the S1 surface
to yield an acetyl radical in its first excited state with a linear geometry. The CH3CO(Ã) then
rapidly internally converts to its ground state and subsequently decomposes into a carbon
monoxide and another methyl radical.
[1] W. K. Chen, J. R. Ho, and P. Y. Cheng, Chem. Phys. Lett. 380, 411 (2003)
[2] E. W. G. Diau, C. Kotting, T. I. Solling, and A. H. Zewail, Chem. Phys. Chem. 3,
57(2002)
56
A1-11
Quasiclassical Trajectory Studies of the F + CH4 Reaction Using an Ab
Initio Potential Energy Surface Constructed by Interpolation
J. F. Castillo1, F. J. Aoiz1, L. Bañares1, S. Vazquez2, E. Martinez-Nuñéz2, A.
Fernandez-Ramos2
1
Departamento de Química Física I, Universidad Complutense de Madrid, Madrid 28040,
Spain
2
Departamento de Química Física, Universidad de Santiago de Compostela, Santiago de
Compostela, Spain
The field of chemical reaction dynamics is progressing in the study polyatomic reactive
systems with increasing accuracy both from the experimental and theoretical sides. The most
recent experiments are capable of extracting quantum state resolved information of poliatomic
reactive events. Thus, it is desirable to be able to perform full dimensionality calculations
using accurate potential energy surfaces (PES). However, the construction of an accurate
global multidimensional PES is a difficult task. Recently, an interpolation method for the
representation of the PES, that uses ab initio quantum chemistry calculations of the molecular
electronic energy, gradients and hessians, has been developed [1]. The method appears to be a
promising route to carry out chemical reaction dynamics studies of polyatomic reactions.
We have explored the efficiency of the interpolation method by performing
Quasiclasical Trajectory (QCT) calculations for the reaction
F + CH4 → HF + CH3
employing PES constructed by interpolation of ab initio Quantum Chemistry data. The ab
initio calculations have been carried out using the MP2/aug-cc-pVDZ method. Integral cross
sections, rovibrational distributions of the HF co-product and differential cross sections at
collision energies between 1 to 4 kcal mol-1 [2-4] will be presented at the conference.
References:
1.
2.
3.
4.
M. A. Collins. Theor. Chem. Acc. (2002)
W. Shiu, J. J. Lin, K. Liu, Phys. Rev. Lett. 92,103201-1,(2004)
W. Shiu, J. J. Lin, K. Liu, M. Wu, D. H. Parker, J. Chem. Phys 120,117,(2004)
W. W. Harper, S. A. Nizkorodov, D. J. Nesbitt, J. Chem. Phys. 113,3670, (2000)
57
A1-12
Kinetics of the Reactions of Methyl Radical with HCl and DCl at
Temperatures 188 – 500 K: Tunneling
Arkke Eskola, Jorma Seetula, and Raimo Timonen
Laboratory of Physical Chemistry, University of Helsinki, PO Box 55 (A.I. Virtasen aukio 1),
FIN-00014 Helsinki, Finland, raimo.timonen@helsinki.fi
The kinetics of the reactions of CH3· with HCl and DCl at temperatures between 188
and 500 K have been studied in a flow reactor coupled to a photoionization mass spectrometer
(PIMS) using pulsed laser photolysis at 193 nm of the acetone along the laminar flow reactor
to produce radicals homogenously in the reaction mixture. The decay profiles of the radical
signals in absence and presence of hydrogen chloride and deuterium chloride in various
concentrations were monitored in the time-resolved experiments by using the LP-PIMS
apparatus1.
The rate coefficients of the reactions were independent of the bath gas pressure within
the experimental range (2 – 6 Torr of He) at measured temperatures. The rate coefficients of
the reactions of CH3 with HCl and DCl will be given at the meeting as well as the explanation
of the other results including the effect of tunneling of H-atom on the rate coefficient at lower
temperatures, comparison to the previous experimental data2 at 297 K as well as the details of
the experimental methods used in the work.
References
1. A. Eskola and R. Timonen, Physical Chemistry Chemical Physics 5 (2003) 2557.
2. J. Russell, J. Seetula, S. Senkan, and D. Gutman, Int. J. Chem. Kin. 20, (1988) 759.
58
A1-13
Kinetics of the NCN + NO Reaction
S. Y. Tseng1, C. L. Huang1, T. Y. Wang1, and N. S. Wang*,1, Z. F. Xu2, and M. C. Lin*,1,2
1Department of Applied Chemistry and Center for Interdisciplinary Molecular Science,
Chiao Tung University, Hsinchu, Taiwan 30010
2Department of Chemistry, Emory University, Atlanta, GA 30322, USA
A laser photolysis - laser induced fluorescence system has been used to study the
reaction kinetics of NCN radical with NO. NCN were produced by photolyzing NCN3
molecules at 193 nm and monitored at 329 nm. We observed pressure effect and negative
temperature-dependence for the rate coefficients of the title reaction in 40 –600 torr of He and
N2 and over the temperature range of 254 – 353 K.
Our results will be compared with a previous measurement and the result of a theoretical
calculation based on ab initio MO (at the G2M level) and multichannel canonical variational
RRKM calculations.
59
A1-14
Single-electron hydrogen bonds in the methyl radical complexes H3C···HF
and H3C···HCCH: an ab initio study
Bing-Qiang Wang, Zhi-Ru Li*, Di Wu, Xi-Yun Hao, Ru-Jiao Li, and Chia-Chung Sun
State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical
Chemistry, Jilin University, Changchun, 130023 P.R. China
The methyl radical (CH3) complexes with hydrogen fluoride (HF) and ethyne (HCCH) are
reported to show the existence of a single-electron hydrogen bond. Their geometrical
structures are optimized at the MP2/aug-cc-pVDZ and MP2/aug-cc-pVTZ levels and C3v
stationary structures are obtained for the two complexes. The single-electron hydrogen bond
energies of H3C···HF and H3C···HCCH are calculated at six levels of theory [SCF, MP2, MP3,
MP4, CCSD, and CCSD (T)] and their harmonic vibrational frequencies are calculated at the
MP2/aug-cc-pVTZ level.
H
r1
H
r1
汐
C
H
H
H
R
C
F
r2
汐
H
C
H
H
R
r2
C
r3
H
r4
Fig. 1. Optimized structures of H3C···HF and H3C···HCCH with a single-electron hydrogen
bond.
60
A1-15
Dynamics of Photoluminescence in Bistriphenylene
P. G. Hela, H.–T. Shih, C.–H. Cheng and I–C. Chen
Department of Chemistry, National Tsing Hua University, Hsinchu-300, Taiwan
2,2’-Bistriphenylene (BTP)1, a blue emitter in light emitting device (LED) has
excellent electroluminescent (EL) and photoluminescent efficiencies2. It exists as a monomer
in solution and undergoes aggregation on thin film formation, observed from the red-shifted
emission spectra and long fluorescence lifetimes. In the film, the splitting of the absorption
band of monomer into two components, a blue shifted absorption spectrum with a red-shifted
shoulder, was observed. There is an energy gap of 0.9 eV between the lowest energy
absorption and highest energy emission bands. The above two features suggest H-aggregation
in film with Davydov splitting rather than co-existence of aggregates. Further, the two
emission bands display a well defined separation of 0.1 eV, associated with two states with
origin at 2.68 eV and 2.51 eV and many underlying states. These bands are the most intense
with the low energy, weak, and unpolarized bands of the absorption spectrum, suggesting that
the lowest energy excited state is allowed, in contrast to the conventional H-aggregation
owing to the destructive interference of excited state transition dipole moments. The life time
of this lowest energy excited state is 3.61 ns, as observed from time correlated single photon
counting experiments. The intermediate states have shorter lifetimes, 168 and 660 ps.
Determined by Fluorescence Upconversion method. The long axis, hence the transition dipole
moment, is aligned along the surface of the film according to its polarized absorption and PL
spectra. The sharp and main absorption bands in the oriented films are located at higher
energies compared to the lowest excitation band of the monomer. These optical transitions of
coupled electronic oscillators can be described with the molecular exciton model developed
by Spano3. The spectral structures imply parallel-oriented transition dipoles resulting in the
formation of an exciton band with the only allowed transition to the higher-energy state.
Unlike in the conventional H-type, the transition dipole moments constructively interfere, and
result in emissive H-aggregates. A detailed dynamics of the photophysics of BTP relating to
its excellent EL efficiency in the film will be discussed.
[1] H.-T. Shih, H.-H. Shih and C.-H. Cheng, Org. Lett. 3, 811 (2001).
[2] H.-T. Shih, C.-H. Lin, H.-H. Shih and C. -H. Cheng, Adv. Mater. 14, 1409 (2002).
[3] F. Spano, Chem. Phys. Lett. 331, 7 (2000).
61
A1-16
Ultrafast Interfacial Electron Transfer Dynamics
of the TiO2 Nanostructures Functionalized by the Ru2+ Complexes
Chih-Wei Chang and Eric Wei-Guang Diau*
Department of Applied Chemistry and Center for Interdisciplinary Molecular Science,
National Chiao Tung UniVersity, Hsinchu, Taiwan 30050, Republic of China
I-Jy Chang*
Department of Chemistry, National Taiwan Normal UniVersity, 88 Tingchow Road
Section 4, Taipei 11718 Taiwan, Republic of China
Interfacial electron transfer dynamics between the TiO2 nanostructures and the
photosensitizers (Ruthenium complexes with structures shown below) have been investigated
using the time-correlated single photon counting and the femtosecond fluorescence
up-conversion techniques. The emissions of the solid-state films of the Ru-complex powders
show prominent long-lifetime components resulting from the 3MLCT state of the complexes.
However, the emissions are significantly quenched in the functionalized Ru-TiO2
nanocrystalline film due to the ultrarapid interfacial electron transfer rate (<200fs-1) with
respect to the relatively slower 1MLCT → 3MLCT intersystem-crossing (ISC) rate (~3ps-1).
We found that the main difference between the N3-dye TiO2 film and the other Ru2+ TiO2
films is the relative amplitude of the slow decay component, which is much smaller for the
former. This dynamical evidence indicates that the competition between the interfacial
electron transfer and the 1MLCT→3MLCT ISC processes should play an important role in
determination of the performance of a photovoltaic device.
Cl
COOH
Cl
N
Ru
N
N
N
N
Cl
COOH
N
N
N
N
N
N
Ru
N
Ru
Ru
N
N
N
N
N
N
N
N
N
N
COOH
HOOC
COOH
COOH
SCN
NCS
COOH
N3-dye
Cl
Ru(phen)2tmma
Ru(bpy)2m-OH
62
Ru(Cl2bpy)2tmma
A1-17
Time Resolved FTIR Emission Studies of Molecular Dynamics
G. Hancock, M. Morrison, M. Saunders
Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road,
Oxford, OX1 3QZ, UK
We report here a number of time resolved FTIR emission measurements involving the
dynamics of free radical reactions. Firstly, 193 nm photolysis of N2O produces O(1D) which
subsequently reacts with N2O:
O(1D) + N2O → NO + NO
→ N2 + O2
The first reaction channel produces NO that is vibrationally excited (ν = 1-16) and has
been exploited to obtain the rates of collisional deactivation of NO(ν) by a number of
atmospherically important species, including O2 and NO. Excellent agreement has been found
with literature data, and approximately forty new rate constants are reported here. In particular
the newly measured NO self quenching rates fill the gap between previous measurements at
low ν (where the rate constants decrease with increasing ν) and high ν (where they show the
opposite trend).
Secondly, the photodissociation of NO2/N2O4 at 193 nm has been investigated. NO
and NO2 nascent products have been observed and the nascent vibrational distribution of the
NO product measured using both the fundamental and overtone bands of NO. The distribution
peaks at ν = 5, in agreement with lower energy studies, but also has a secondary maximum at
ν = 14, possibly due to dissociation via a crossing to another potential energy surface.
Thirdly, the reaction of O(1D) with fluoromethanes has been studied. A number of
reaction products have been observed, including H2CO and F2CO, and particular attention has
been paid to the nascent vibrational energy distribution of the HF product. The fate of the
O(1D) reactant has also been investigated to determine the relative disposal of energy via
reaction and energy transfer, particularly with respect to O(1D) + CF3H.
63
A2-01
Fourier-Transform Microwave Spectroscopy of CCCl and CCCCCl
Kaoru Katoh, Yoshihiro Sumiyoshi, Taketoshi Ueno, and Yasuki Endo
Department of Basic Science, Graduate School of Arts and Sciences,
The University of Tokyo, Komaba, Meguro-ku, Tokyo 153-8902, Japan
Pure-rotational transitions of the CnCl (n=2, 4) radicals, chlorine derivatives of CnH (n=2,
4), have been observed by Fourier-transform microwave spectroscopy. These radicals were
produced in a supersonic jet by a pulsed electric discharge of 0.3% of carbon tetrachloride
(CCl4) in Ne. Rotational transitions with spin and hyperfine splittings were observed, and the
molecular constants have been precisely determined for CCCl. This radical shows a spectral
pattern for a molecule with 2Σ symmetry as is the case for CCH. Ab initio calculations at the
MRCI level with the cc-pVTZ basis set have revealed that the first excited electronic state
corresponding to the 2Π state at linear geometry is very close to the ground electronic state,
and the two states are more strongly interacting with each other than the case of CCH. Based
on the results of the ab initio calculations and the determined molecular constants, it was
found that a conical intersection due to a strong vibronic coupling exists, and the radical has a
bent structure in the ground state (Figure).
Rotational spectra of a longer member of this series, CCCCCl, have also been observed
in the same discharge plasma. It was confirmed that the radical shows a 2Σ type spectral
pattern. The rotational, fine, and
hyperfine coupling constants have
been
determined.
Ab
initio
calculations are now in progress to
obtain more information on the
electronic and geometrical structures
for the radical. It is expected to obtain
an insight into the effect of carbon
chain length to the electronic and
geometrical structures from a
comparison between the results of
CCCCCl and CCCl.
64
A2-02
Isotope Study of the CCO Radical in its 3Σ- Ground State
by Microwave Spectroscopy
Kaori Kobayashi1 and Shuji Saito2
1
Graduate School of Science and Engineering, Tokyo Institute of Technology, Tokyo, Japan
2
Research Center for Development of Far-Infrared Region,
Fukui University, 3-9-1 Bunkyo, Fukui 910-8507, Japan
Molecules with carbon chain structure have been one of the interesting topics in
interstellar chemistry. The rotational spectrum of the CCO radical was first detected in the
laboratory1 and subsequently detected in interstellar space.2 Extensive diode laser studies on
many vibrational levels were carried out by Moazzen-Ahmadi and his co-workers.3 Therefore
equilibrium rotational constant was obtained. However it is not sufficient to determine the
molecular structure. In addition, signs of the
13
C hyperfine structure constants were not
established in the previous ESR study in matrix.4 In this study the isotopomers of CCO radical
were observed by microwave spectroscopy to determine the rs structure and obtain spin
densities.
Source modulation microwave spectrometer was used to observe the spectra.5 CCO
radical was produced by the dc discharge of 13CO (or C18O) and He (buffer gas) at the current
of 20 mA.
The cell had been cooled down to about 110 K during the measurement.
Transitions due to
13
13
CCO, C13CO,
13
C13CO, and CC18O were measured and splitting due to
C was resolved. Observed frequencies were analyzed by using conventional Hamiltonian
including hyperfine structure.
Detailed analysis and comparison with the CCO radical in matrix and the CCS
radical will be given.
1 C. Yamada, S. Saito, H. Kanamori and E. Hirota, Astrophys. J. 290, L65 (1985).
2 M. Ohishi, H. Suzuki, S. Ishikawa, C. Yamada, H. Kanamori, W. M. Irvine, R. D.
Godfrey, and N. Kaifu, Astrophys. J. 380, L39 (1991).
3 Z. Abusara, T. S. Solensen, and N. Moazzen-Ahamadi, J. Chem. Phys. 119, 9491 (2003)
and references therein.
4 G. R. Smith and W. Weltner Jr., J. Chem. Phys. 62, 4592 (1975).
5 S. Saito and M. Goto, Astrophys. J. 410, L53 (1993).
65
A2-03
New Dispersed Fluorescence Spectra of Simple Halocarbenes in a Discharge
Supersonic Free Jet Expansion
Chia-Shih Lin, Wei-Zhong Chang, Hui-Ju Hsu, and Bor-Chen Chang*
Department of Chemistry, National Central University, Chung-Li 32054, Taiwan
We have successfully acquired new dispersed fluorescence spectra following the
~
~
excitation of several A ← X vibronic bands of HCCl, DCCl, and CBr2 at visible
wavelengths in a discharge supersonic free jet expansion using an intensified charge-coupled
device (ICCD) detector. Due to the improvement of signal-to-noise ratios by a factor of
~
roughly 10, the new dispersed fluorescence spectra reveal more details of the X state
vibrational structure in these molecules than previous reports. [1, 2] Dispersed fluorescence
spectra
of
all
four
isotopomers
monochloromethylene were obtained.
(HC35Cl,
HC37Cl,
DC35Cl,
and
DC37Cl)
of
Complete vibrational parameters including
fundamental frequencies, anharmonicities, and coupling constants were determined for the
~
HCCl/DCCl X 1A′ state.
Furthermore, perturbations from the background triplet state
( a~ 3A′′ ) were clearly observed in the new dispersed fluorescence spectra, and therefore the
singlet-triplet energy gap could be determined.
~
~
Additionally, a couple of new A ← X
vibronic bands were found in the laser excitation spectra of HCCl and DCCl.
The new
dispersed fluorescence spectrum of CBr2 was also recorded and analyzed. More vibrational
structures of the CBr2 ground electronic state were determined.
[1] C.-W. Chen, T.-C. Tsai, and B.-C. Chang, Chem. Phys. Lett. 347, 73 (2001).
[2] C.-L. Lee, M.-L. Liu, and B.-C. Chang, Phys. Chem. Chem. Phys. 5, 3859 (2003).
66
A2-04
Double-Resonance Spectroscopy on HCO and H2CO by
Two-Color Resonant Four-Wave Mixing
Peter P. Radi, Marek Tulej, Gregor Knopp, Paul Beaud and Thomas Gerber
Paul Scherrer Institute, Department General Energy, CH-5232 Villigen, Switzerland
We report on Stimulated Emission Pumping (SEP) experiments on HCO in a
low-pressure cell at ambient temperature by applying Two-Color Resonant Four-Wave
Mixing (TC-RFWM) [1]. The high sensitivity and selectivity of the method allows the
unambiguous assignment of the double-resonance transitions observed in the (0,3,1)
~
rovibrational band of HCO on the electronic ground state X 2A'. By taking advantage of the
thermally populated N-levels up to ~ 20, the determined rotational constants from 89
transitions yield structural information on the vibrationally excited formyl radical.
In addition, the initial TC-RFWM experiments on H2CO in the low pressure cell [2] are
extended to investigations in a molecular beam environment. This work focuses on the near
threshold dynamics of the dissociation of formaldehyde via the radical channel, i.e. H2CO →
HCO + H around 30340 cm-1.
[1] P. P. Radi, M. Tulej, G. Knopp, P. Beaud, T. Gerber, J. Raman Spectrosc. 34, 1037
(2003).
[2] P. P. Radi and A.P. Kouzov, J. Raman Spectrosc. 33, 925 (2002).
67
A2-05
Near Infrared Emission Spectra of HO2 and DO2
E. H. Fink1 and D. A. Ramsay2
1
Physikalische Chemie, FB9,Bergische Universität-Gesamthochschule Wuppertal, D-42097
Wuppertal, Germany
2
Steacie Institute of Molecular Sciences, National Research Council, Ottawa,
Canada K1A 0R6
Near infrared emission spectra of HO2 and DO2 have been recorded in the region 8000 to
6000 cm-1 using a Fourier Transform spectrometer [1]. Rotational analyses of the 000-000 and
other bands have been carried out and structures of the molecules in the ground and excited
states determined. Most of the transitions are electric dipole in character but many magnetic
dipole transitions have been seen as well as some very weak electric dipole transitions caused
by spin-orbit coupling of the ground and excited states. Many perturbations have been seen
and give information on neighbouring states.
[1] E. H. Fink and D. A. Ramsay, J. Mol. Spectrosc. 185, 304-324 (1997); ibid 216, 322-334
(2002)
68
A2-06
Cavity Ring Down Spectroscopy of CH, CH2, HCO and H2CO in a
Premixed Flat Flame at both Atmospheric and Sub-atmospheric Pressure
R. Evertsen1, A. Staicu2, J.A. van Oijen1, N.J. Dam3, L.P.H. de Goey1 and J.J. ter Meulen3
1
2
Eindhoven University of Technology, Eindhoven, The Netherlands
National Institute for Laser Physics and Radiation Physics, Bucharest, Romania
3
University of Nijmegen, Nijmegen, The Netherlands
Absolute concentrations of CH, CH2, HCO and H2CO have been measured in a
premixed flat flame by the use of Cavity Ring Down Spectroscopy (CRDS). At atmospheric
pressure problems were encountered due to both the narrow spatial distribution of these
species close to the burner surface and the occurrence of thermal deflection of the laser beam.
As a result only the distribution of CH could be completely observed [1]. The distributions of
CH2 and HCO could be measured only partly [2], whereas H2CO was too close to the burner
surface to be detectable in the atmospheric flame. In a low-pressure set up the entire spatial
distributions of all species could be measured by CRDS at 200 mbar. In addition, signals have
been observed which may be attributed to HCN. The rotational flame temperature was
derived from the Boltzmann distribution as obtained from the CH spectrum.
The results are compared to modeling calculations using GRI-Mech 2.11 and 3.0. The
calculated concentrations are in good agreement with the experimental results. However, at
atmospheric pressure deviations are present between the calculated and observed position of
the CH distribution relative to the burner surface and between the calculated and observed
temperature at the position of the maximum CH density. The deviations are verified by an
analysis of the effects of experimental inaccuracies and are attributed to the applied reaction
mechanism in the calculations. Also for the low-pressure burner deviations between the
positions of the distributions of the observed species were observed.
[1] R. Evertsen, J.A. van Oijen, R.T.E. Hermanns, L.P.H. de Goey and J.J. ter Meulen, Comb.Flame
132, 34 (2003)
[2] R. Evertsen, J.A. van Oijen, R.T.E. Hermanns, L.P.H. de Goey and J.J. ter Meulen, Comb.Flame
135, 57 (2003)
69
A2-07
Rotation-vibration Motion of Pyramidal XY3 Molecules Described in the
Eckart Frame: Theory and Application to NH3
Sergei N. Yurchenko,1 Miguel Carvajal,2 Per Jensen,3 Hai Lin,4 and Walter Thiel 4
1
Steacie Institute for Molecular Sciences, National Research Council of Canada,
Ottawa, Ontario, Canada K1A OR6
2
Departamento de Fisica Aplicada, Facultad de Ciencias Experimentales,
Avda. de las FF.AA. s/n, Universidad de Huelva, 21071, Huelva, Spain
3
FB C - Theoretische Chemie, Bergische Universität, D-42097 Wuppertal, Germany
4
Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1,
D-45470 Mülheim an der Ruhr, Germany
We present a new model for the rotation-vibration motion of pyramidal XY3
molecules, based on the Hougen-Bunker-Johns approach. Inversion is treated as a large
amplitude motion, while the small-amplitude vibrations are described by linearized stretching
and bending
coordinates. The rotation-vibration Schrödinger equation is solved
variationally. We report three applications of the model to 14NH3 using an analytic potential
function derived from high-level ab initio calculations [1]. These applications address the J=0
vibrational energies up to 6100cm-1, the J ≤ 2 energies for the vibrational ground state and the
ν2, ν4, and 2ν2 excited vibrational states, and the J ≤ 7 energies for the 4ν2+ vibrational state.
We demonstrate that also for four-atomic molecules, theoretical calculations of
rotation-vibration energies can be helpful in the interpretation and assignment of experimental,
high-resolution rotation-vibration spectra.
This work is supported by the European Commission through contract no.
HPRN-CT-2000-00022 "Spectroscopy of Highly Excited Rovibrational States".
[1]
H. Lin, W. Thiel, S. N. Yurchenko, M. Carvajal, and P. Jensen, J. Chem. Phys. 117,
11265 (2002).
70
A2-08
Resonance-enhanced Multiphoton Ionization Spectroscopy of CH 3 and
CD3 . Two-photon Absorption Selection Rules and Rotational Line
Strengths of the v3- and v4-Active Vibronic Transitions
Kuo-mei Chen
Department of Chemistry, National Sun Yat-sen University, Kaohsiung, Taiwan, ROC
To explore the possibility of K-level resolved, 2+1 resonance-enhanced multiphoton
ionization (REMPI) processes of the methyl radical, the two-photon absorption selection
1
1
rules and rotational line strengths of the 30 and 4 0 vibronic bands of the transition
~ 2
2
np A2′′ ← X A2′′
(n = 3 or 4) were reported. Stringent selection rules, which were
imposed upon these two-photon transitions, are the initial K ′′ = 3 p (p = 0, 1, 2,..),
∆K = ±2, ∆U = ±3 and ∆N = 0, ± 1, ± 2 (O, P, Q, R and S branches). The previously
2
assigned 2 2 vibronic band of the methyl radical should be studied by the REMPI with a
better spectral resolution and analyzed by the newly derived two-photon absorption
selection rules and rotational line strength formulas.
71
A2-09
The Vibration-Rotation Emission Spectra of Gaseous ZnH2 and ZnD2
Alireza Shayesteh1, Dominique R. T. Appadoo1, Iouli Gordon2, and Peter F. Bernath1,2
1
Department of Chemistry, University of Waterloo, Waterloo, ON, N2L 3G1, Canada
2
Department of Physics, University of Waterloo, Waterloo, ON, N2L 3G1, Canada
High resolution infrared emission spectra of gaseous ZnH2 and ZnD2 have been
recorded with a Fourier transform spectrometer. The molecules were generated in an emission
source that combines an electrical discharge with a high temperature furnace. The
vibration-rotation emission spectra of ZnH2 and ZnD2 were recorded in the 1200-2200 cm-1
region at an instrumental resolution of 0.01 cm-1. The antisymmetric stretching fundamental
bands, 001-000, of
64
ZnH2 and
64
ZnD2 were observed near 1889.4 cm-1 and 1371.6 cm-1,
respectively, and for the minor isotopes of zinc, 66Zn and 68Zn, the band origins were shifted
by approximately 1-2 cm-1. Preliminary analysis of the spectra resulted in r0 values of
1.535271(1) Å and 1.531833(9) Å for 64ZnH2 and 64ZnD2, respectively. Several hot bands of
ZnH2 involving ν1, ν2 and ν3 have also been observed, and analysis of these bands will lead to
an equilibrium structure (re) for ZnH2. This work is a continuation of our search for new metal
dihydrides that has so far led to the detection of BeH2 [1, 2] and MgH2 [3].
[1] P.F. Bernath, A. Shayesteh, K. Tereszchuk and R. Colin, The Vibration-Rotation Emission
Spectrum of Free BeH2, Science 297, 1323-1324 (2002).
[2] A. Shayesteh, K. Tereszchuk, P.F. Bernath and R. Colin, Infrared Emission Spectra of
BeH2 and BeD2, J. Chem. Phys. 118, 3622-3627 (2003).
[3] A. Shayesteh, D.R.T. Appadoo, I. Gordon, and P.F. Bernath, The Vibration-Rotation
Emission Spectrum of MgH2, J. Chem. Phys. 119, 7785-7788 (2003).
72
A2-10
Identification and Characterization of Two New
Electronic Transitions of the FeH Radical in the Infrared
Walter J. Balfour,1 John M. Brown,2 and Lloyd Wallace3
1
Department of Chemistry, University of Victoria, Victoria BC, V8W 3P6, Canada
2
Department of Physical and Theoretical Chemistry, University of Oxford,
South Parks Road, Oxford OX1 3QZ, United Kingdom
3
National Optical Astronomy Observatories, P.O. Box 26732, Tucson, AZ 85719, U.S.A.
Transition metal monohydrides are notorious for the spectroscopic challenges they
present. Their spectra are mostly many-line and complex. Their electronic states are often
of high orbital angular momentum and multiplicity. The FeH radical is a typical example.
Since the identification of its 989.6 nm system as 4∆ - X4∆ [1], steady progress has been made
in the location and characterization of predicted low-lying states in the sextet manifold [2].
However, several low-lying quartet states are also expected.
We wish now to report the
identification through rotational analysis of two FeH electronic systems in the infrared
between 6000 and 7500 cm-1.
4
We classify these electronic transitions as E 4Π - X 4∆ and G
Π - E 4Π. Numerous rotational perturbations are evident in the spectra. Details of the
analyses will be presented. Prominent FeH features are present in sunspot umbral spectra
[3].
[1] J. G. Phillips, S. P. Davis, B. Lindgren and W. J. Balfour, Astrophys. J. Suppl. Ser. 65,
721 (1987).
[2] C. Wilson, H. M. Cook and J. M. Brown, J. Chem. Phys. 115, 5943 (2001).
[3] L. Wallace and K. Hinckle, Astrophys. J. 559, 424 (2001).
73
A2-11
Detection of the Electronic Spectra of FeCl2 and CoCl2 in the Gas Phase
Stephen H. Ashworth,1 Thomas D. Varberg,2 Philip J. Hodges,3 and John M. Brown,3
1
School of Chemical Sciences and Pharmacy, University of East Anglia,
Norwich NR4 7TJ, United Kingdom
2
Department of Chemistry, Macalester College, 1600 Grand Avenue,
St Paul, MN 55105, USA
3
Department of Physical and Theoretical Chemistry, University of Oxford,
South Parks Road, Oxford OX1 3QZ, United Kingdom
The band systems of FeCl2 at 288 nm and of CoCl2 at 310 nm have been recorded at high
resolution by laser excitation spectroscopy. These results confirm earlier observations at low
resolution by DeKock and Gruen [1] but provide much more structural information. The
molecules were formed in a high-temperature reaction between HCl and the metal; the sample
was cooled to a rotational temperature of about 10K in a subsequent free-jet expansion.
For both spectra, an excited state vibrational progression with an interval of approximately
200 cm-1 has been identified; the interval has been tentatively assigned to the symmetric
stretching vibration. Rotational analyses of selected bands reveal the Ω s the lower and upper
states involved in the transitions. The analyses also provide rotational constants and
vibrationally averaged bond lengths. The spectra are consistent with a linear structure [2].
Dispersed fluorescence studies show progressions in the ground state symmetric stretching
vibration ν1 (353 cm-1 for FeCl2 and 362 cm-1 for CoCl2). These values are very similar to
those determined for other transition metal dichlorides [3]. There appears to be a marked
reduction in this vibrational wavenumber on excitation to the upper electronic states.
[1] C.W. DeKock and D.M. Gruen, J. Chem. Phys. 44, 4378 (1966).
[2] S.H. Ashworth, P.J. Hodges and J. M. Brown, Phys. Chem. Chem. Phys. 4, 5923 (2002).
[3] F.J. Grieman, S.H. Ashworth and J.M. Brown, J. Chem. Phys. 92, 6365, (1990).
74
A2-12
Free Radicals in the Reaction Products of Zr with Methane: the Electronic
Spectra of ZrC and ZrCH
A.J. Merer1, J.R.D. Peers1,2 and S.J. Rixon1,3
1Department
of Chemistry, University of British Columbia, 2036 Main Mall, Vancouver, B.C.,
Canada V6T 1Z1
2Present address:
Creo Inc., 3755 Willingdon Avenue, Burnaby, B.C., Canada V5G 3H3
3Department of Physics and Astronomy, University of British Columbia, 6224 Agricultural
Road, Vancouver, B.C., Canada V6T 1Z1
Two new free radicals have been observed by laser-induced fluorescence, following the
reaction of laser-ablated zirconium with methane under supersonic free jet conditions. ZrC
dominates at small CH4 concentrations (~1% in helium), while ZrCH is found at higher
concentrations (~8%). Both have very complicated band systems in the 520−670 nm region.
The complexity of the ZrC spectrum occurs because the highest occupied molecular
orbitals, 11σ and 12σ (Zr 5sσ and C 2pσ) are nearly degenerate, with two electrons available
to fill them. The ground state, X3Σ+, arises from the configuration (11σ)1 (12σ)1, but
low-lying 1Σ+ states, corresponding to the other possible arrangements of these two electrons,
are observed at 187.83, 1846 and 2463 cm−1. Evidence for the σσ′ electron configuration of
the 3Σ+ ground state comes from the small value of the spin-spin parameter λ (0.514 cm−1),
and the wide hyperfine widths of the 91ZrC lines (nearly 0.2 cm−1). These show that one of
the electrons is in an orbital derived from the Zr 5sσ atomic orbital, so that the other electron
must also be in a σ orbital, presumably C 2pσ. Internal hyperfine perturbations occur in the
3Σ+ ground state of 91ZrC, where the hyperfine levels of the F and F electron spin
1
3
components perturb each other with selection rules ∆N = 0, ∆J = ±2. The mechanism is
second order, where ∆N = 0, ∆J = ±1 matrix elements of the Fermi contact operator mix both
the F1 and F3 electron spin components with the F2 component. The excited electronic
states near 16000 cm−1 represent promotion of one or other of the σ electrons to the 6π m.o.
(Zr 4dπ); four close-lying (and strongly-interacting) states arise, two 3Π and two 1Π.
Further perturbations arise from higher vibrational levels of ‘dark’ electronic states at lower
energy.
Like the isoelectronic ZrN,[1] ZrCH has a 2Π − X2Σ+ transition near 15000 cm−1.
Dispersed fluorescence studies of bands of this system have mapped the vibrational structures
of the ground states of ZrCH and ZrCD, while high resolution rotational analyses give the
bond lengths as r(Zr-C) = 1.831 Å, r(C-H) = 1.087 Å. Although the ground state is well
understood, the vibrational assignments of many of the observed levels of the 2Π excited state
remain unclear. Rotational analyses of about ten sub-bands each of ZrCH and ZrCD have
given the Zr isotope shifts and the upper state P values (where P = Λ + l + Σ), while 13C shifts
have been obtained for the strongest bands of ZrCH. It appears that there is strong vibronic
coupling with both a 2Σ and a 2∆ state, in order to account for the intensity of the 210 band
and its comparatively large Renner-Teller splitting, together with the unexpectedly small
values of the apparent spin-orbit coupling parameter and the Zr-C stretching frequency.
[1] H. Chen, Y. Li, D.K-W. Mok and A.S-C. Cheung, J. Mol. Spectrosc. 218, 213 (2003).
75
A2-13
The Bending Vibrational Levels of Acetylene Cation: A Case Study of
the Renner-Teller Effects with Two Degenerate Bending Vibrations
Sheunn-Jiun Tang,1,2 Yung-Ching Chou,1 Jim Jer-Min Lin,1,3 and Yen-Chu Hsu1,2
1
Institute of Atomic and Molecular Sciences, Academia Sinica, P. O. Box 23-166,
Taipei 106, Taiwan, R. O. C.
2
Department of Chemistry, National Taiwan University, Taipei 106, Taiwan, R. O. C.
3
Department of Applied Chemistry, National Chiao Tung University, Hsin-Chu,
Taiwan 300, R. O. C.
Thirty-eight vibronic levels of the acetylene cation, with v4=0-6, v5=0-2 and K=0-3,
lying at energies of 0−3520 cm-1 above the zero-point level, have been recorded at rotational
resolution by the method of 1+1′ two-color pulsed-field ionization zero-kinetic-energy
(PFI-ZEKE) photoelectron spectroscopy. In this work, single ro-vibrational levels have been
chosen from the V4K1,2, V5K1, 11V2K1 and 21V4K0 levels of the à state of C2H2 as the
intermediates of the two-color excitation processes. (V refers to the trans-bending vibration).
Among the observed vibronic levels of C2H2+, seven trans-bending levels (v4=0-3, K=0-3) are
in fairly good agreement with results previously reported by Pratt et al.[1]
In this study, the Renner-Teller effect, the vibrational anharmonicity, and the vibrational
l-type doubling of both the trans- and cis-bending vibrations were included in the spectral
analysis. For the lowest 14 observed vibronic levels with v4 + v5 ≤ 2, (though not including
the two components of v4=0, v5=1, K=0±) a least squares fit using 16 parameters gave an r.m.s.
deviation of 0.35 cm-1.
The sign of є5 could be determined. For the higher vibronic levels,
an additional parameter, r45, was included in the fit to allow for the Darling-Dennison
resonance between the two bending manifolds. With these 17 parameters, about 61% and 58%
of the v4 + v5 =3 and v4 + v5 =4 polyads, respectively, could be assigned.
In the overall fit
-1
to 32 vibronic levels with v4 + v5 ≤ 4, an r.m.s. deviation of 0.45 cm was obtained using 17
parameters. It was at first surprising to find that among the three observed v4 = 1, v5 = 2, Σu
levels, two belong to Hund's case (a) and one to Hund’s case (b), but this result is in fact in
good agreement with the theoretical predictions.
[1] S. T. Pratt, P. M. Dehmer, and J. L. Dehmer, J. Chem. Phys. 99, 6233 (1993).
76
A2-14
High Resolution Spectroscopic Studies of Vibrational States
in the Triplet Potential of Acetylene
K. Yoshida, and H. Kanamori
Department of Physics, Tokyo Institute of Technology
Ohokayama Megoro-ku Tokyo Japan
Since acetylene in the lowest triplet state (T1) was predicted that there are three local
minima at cis-, trans-, and vinylidene configurations by theoretical calculations, an
isomerization reaction among those configurations has been paid a lot of attentions. We have
observed an electronic transition between the T2 - T1 potential energy surface at the cis-bent
configuration around 7400 cm-1 region by using high resolution near-IR diode laser kinetic
spectroscopy combined with a pulsed mercury photo-sensitized reaction. By now 0-0 band of
C2H2, C2HD and C2D2 have been observed in Doppler limited resolution and rotational
analysis have been performed. However, vibrational excitation in the bending modes is
essentially important for the cis-trans isomerization.
It is very promising to detect
vibrationally excited states in the mercury photo-sensitized reaction because most of the
excess energy is transferred into the internal vibrations of the lowest triplet electronic state,
especially in the bending mode to compensate a drastic change from the linear to cis-bent
structure. This means that a nascent product of the reaction is highly vibrationally excited
beyond cis-trans barrier in the T1 potential. That is the cis-trans isomerization state which we
are looking for.
In the experiment searching for a hot band, 1-1 band of C2H2 and C2D2 were observed by
the kinetic spectroscopy. The hot band signals were discreminated from the stronger and
slower peakes of the 0-0 band by setting a shorter gate after a pulsed excitation. A thousand of
new peaks were assignd to electric transitions between vibrating triplet asymmetric rotors,
which shows strong Colioris interraction. The vibrational state observed is assigned to
symmetric cis-bending mode. An effect of the vibrational excitation on the T1 and T2 potential
will be discussed.
77
A2-15
Experimental and Theoretical Studies
On Rydberg States of H2CS in the Region 130−220 nm
I-Feng Lin, Fendi Kurniawan, and Su-Yu Chiang
National Synchrotron Radiation Research Center, Hsinchu, Taiwan
Absorption Spectrum of H2CS in the region 130−220 nm was recorded with a
continuously tunable light source of synchrotron radiation. Unstable H2CS was prepared by
thermally cracking c-C3H6S at temperatures above 750°C. The measurements were performed
under continuously flowing condition with a dual beam photoabsorption system on the
high-flux beamline at the National Synchrotron Radiation Research Center (NSRRC) in
Taiwan. Observation of four absorption systems of H2CS that correspond to transitions n → 3s,
3py, and 3pz, and π → π in the region 180−220 nm is consistent with previous report; our
spectrum shows improved resolution in the π → π absorption spectrum. Absorption spectrum
of H2CS in the region 130−180 nm is reported for the first time. Theoretical calculations using
time-dependent density functional theory (TD-DFT) with different basis sets were also made to
predict vertical excitation energies and oscillator strengths. Transitions to Rydberg states
associated with excitation to 4s−6s, 4py−5py and 4pz−5pz are assigned based on effective
quantum numbers and comparison with predicted vertical excitation energies. Thermal
products of c-C3H6S and intensity variation of their absorption bands at different temperatures
will also be discussed.
78
A2-16
Infrared Spectra of Neutral and Ionic SO2H2 Species
Trapped in Solid Neon
Marilyn E. Jacox and Warren E. Thompson
Optical Technology Division, National Institute of Standards and Technology
Gaithersburg, Maryland 20899-8441, U. S. A.
When a Ne:H2:SO2 = 600:10:1 mixture is codeposited at 4.2 K with a beam of neon
atoms that have been excited in a microwave discharge, new absorptions of
hydrogen-containing products are observed. Among the products are the recently identified
species cis-HOSO and HSO2, as well as isomers of S(OH)2 and of its cation. In other
experiments in which the neon atoms are not excited in the discharge but in which the SO2 is
excited by 254 nm radiation, isomers of uncharged S(OH)2 and of HSOOH appear. Isotopic
substitution studies and density functional calculations support the infrared identifications.
79
A2-17
Polarized IR Spectrum of Matrix-Isolated Propargyl Radicals and
Detection of HC≡CH-CH2OO
1
1
1,2
3
Evan B. Jochnowitz, Xu Zhang, Mark R. Nimlos, Mychel Elizabeth Varne,
3
1
John F. Stanton, and G. Barney Ellison
1
Department of Chemistry and Biochemistry, University of Colorado,
Boulder, CO 80309-0215, USA. Email: barney@jila.colorado.edu
2
National Renewable Energy Laboratory, 1617 Cole Blvd., Golden, CO 80401, USA
Email: mark_nimlos@nrel.gov
3
Institute for Theoretical Chemistry, Department of Chemistry, University of Texas,
Austin, TX 78712, USA. Email: jfstanton@mail.utexas.edu
Beams of the propargyl radical have been produced by thermal dissociation of
HC≡C-CH2Br and HC≡C-CH2CH2ONO in a hyperthermal nozzle. The production of the
HC≡C-CH2 radical was verified with a photoionization mass spectrometer: HC≡C-CH2 +
+
hω118.2 nm → HC≡C-CH2 (m/z 39). Samples of propargyl were deposited on a 10 K cold
CsI window and the polarized infrared absorption spectrum of the propargyl radical was
collected.
The linear dichroism was measured with photooriented samples to yield
experimental polarizations of the vibrational modes. We have detected nine of the twelve
fundamental vibrational modes of propargyl: Γvib(HC≡C-CH2) = 5a1 ⊕ 3b1 ⊕ 4b2. The
experimental HC≡C-CH2 (X̃
2
–1
B1) frequencies (cm ) and polarizations follow: a1 modes —
3308, 3028, 1935, 1369, 1061; b1 modes — 686, 483; b2 modes — 1017, 620. When beams
of HC≡C-CH2 and O2 are co-deposided at 10 K, a chemical reaction is observed to produce
the propargyl peroxyl radical: HC≡C-CH2 (X̃
2
The experimental frequencies of some vibrational modes for HC≡C-CH2OO (X̃
obtained.
[submitted to J. Phys. Chem. A, May, 2004]
80
2
B1) + O2 → HC≡C-CH2OO ( X̃
2
A”).
A”) are
A2-18
Recent Progress in FTIR and DFT Studies on the
Vibrational Spectra and Structures of Group IV Clusters
R. Cardenas, S.A. Bates, D.L. Robbins, C.M.L. Rittby and W.R.M. Graham
Department of Physics and Astronomy, TCU, Fort Worth, Texas, USA
The fundamental vibrations and structures of pure and mixed clusters of C, Si, and Ge
are of interest in a wide variety of applications ranging from stellar and interstellar chemistry
to semiconductor properties and manufacture.
Fourier transform infrared measurements
coupled with density functional theory (DFT) calculations have resulted in the identification
of vibrational fundamentals of novel carbon chains with single atoms of Si, Ge, and various
transition metals such as Ti, Fe, and Mn bonded to the terminal carbons. Structures and
identifications are confirmed by comparison with observed frequencies and with extensive
measurements of 13C isotopic shifts.
81
A2-19
Photochemistry of HI-Allene Complexes in Argon Matrices
Cailin Delaney, Justin Clar, Jodi Cohen and Samuel A. Abrash
Department of Chemistry, University of Richmond, Richmond, VA, 23173, USA
HI-allene complexes, and their isotopic variants, including DI-allene, HI-perdeuteroallene,
and DI-perdeuteroallene, were photolysed in cryogenic Ar matrices. Data on growth of
products as a function of photolysis time was collected, and ab initio calculations of the
vibrational frequencies of potential products were done. The results are discussed in light of
potential models that can account for the product branching ratios of these weakly bound
complexes.
82
A2-20
Decelerating OH and NH Radical Beams
S.Y.T. van de Meerakker, N. Vanhaecke, and G. Meijer
Fritz-Haber-Institut der Max-Planck-Gesellschaft,
Faradayweg 4-6, D-14195 Berlin, Germany
and
FOM Institute for Plasmaphysics Rijnhuizen,
Edisonbaan 14, NL-3439 MN Nieuwegein, The Netherlands
During the last few years, great experimental progress has been made in manipulating
molecules with electric fields. Arrays of time-varying, inhomogeneous electric fields have
been used to reduce in a stepwise fashion the forward velocity of molecules in a beam. With
this so-called ‘Stark-decelerator’, the equivalent of a LINear Accelerator (LINAC) for
charged particles, one can transfer the high phase-space density that is present in the moving
frame of a pulsed molecular beam to a reference frame at any desired velocity; molecular
beams with a computer- controlled (calibrated) velocity and with a narrow velocity
distribution, corresponding to sub-mK longitudinal temperatures, can be produced [1].
Using a proto-type Stark decelerator we have been able to trap ND3 molecules in an
electrostatic trap [2] at temperatures of around 25 mK, and to confine bunches of slow
molecules in a storage ring [3]. In principle, this method can be extended to any polar
molecule, but because of their special molecular properties and chemical relevance, radical
species like OH, CH and NH are considered prime candidates.
We will report on a scaled up version of the Stark-decelerator and molecular beam machine
that has just become operational, and that is able to capture a much larger fraction of the
original molecular beam. It has been used to produce decelerated beams of ground-state OH
and electronically excited (metastable) NH radicals. The NH radical is particularly interesting,
as an optical pumping scheme enables the accumulation of decelerated bunches of slow NH
radicals, either in a magnetic or in an optical trap [4].
[1] H.L. Bethlem and G. Meijer, Int. Rev. Phys. Chem. 22, 73 (2003).
[2] H.L. Bethlem et al., Nature (London) 406, 491 (2000); H.L. Bethlem et al., Phys. Rev. A
65, 053416 (2002).
[3] F.M.H. Crompvoets et al., Nature (London) 411, 174 (2001).
[4] S.Y.T. van de Meerakker et al., Phys. Rev. A 64, 041401(R) (2001).
83
A2-21
Inter-bonds Crossing Dipole Moment
and Stretching Vibrational Bands Intensities of the Group V Hydrides
Shui-Ming Hu, An-Wen Liu, Sheng-Gui He, Jing-Jing Zheng, Hai Lin and Qing-Shi Zhu
Laboratory of Bond Selective Chemistry, University of Science and Technology of China,
Hefei 230026, P.R.China
The dipole moment stimulated by a vibrating bond in a polyatomic molecule was used to be
treated as a bond dipole, whose direction was considered to be along the vibrating bond.
However, the full polynomial expansion of the multi-dimensional dipole moment surface of a
polyatomic molecule, for instance, XH3 type hydrides, should also include the inter-bond
crossing terms. The three-dimensional X-H stretching DMSs of the group V hydrides are
calculated by the density functional theory method. Together with the effective Hamiltonian
model, the stretching vibrational bands intensities of these molecules are calculated and also
compared with the experimental results what are derived from the infrared absorption spectra
recorded by a Fourier-transform spectrometer and those values available in literatures. The
inter-bonds crossing terms in the DMS expansion are found to be important to the overtone
bands intensities and dominant for those combination bands. The contribution from different
terms to the stretching vibrational bands intensities of such a hydrides are discussed.
84
B1-01
Crossed Molecular Beam Studies of Radical-Radical Reactions:
O(3P) + C3H5 (Allyl)
G. Capozza,1 F. Leonori, 1 E. Segoloni, 1 N. Balucani, 1 D. Stranges,2 G. G. Volpi, 1 and
P. Casavecchia1
1
Dipartimento di Chimica, Università di Perugia, 06123 Perugia, Italy
2
Dipartimento di Chimica, Universita` di Roma "La Sapienza", 00185 Roma, Italy
The Crossed Molecular Beams (CMB) scattering technique with "universal"
electron-impact (EI) mass-spectrometric detection and time-of-flight (TOF) analysis has been
central in the development of our understanding of reaction dynamics [1]. While reactive
differential cross sections (DCSs) have been measured using this technique for a great variety
of atom (radical) + molecule reactions over the past 40 years [1], very little has been done on
radical-radical reactions. This is mainly due to the difficulty of generating beams of two
radical species of sufficient intensity to carry out angular and velocity distribution
measurements. We record only the pioneering study in 1997 by Lee's group [2] using the
CMB method, aimed at determining DCSs for a radical-radical reaction: C(3P) + propargyl
(C3H3) was investigated using a pulsed supersonic C(3P) atom beam obtained by laser
ablation of graphite and a pulsed supersonic beam of propargyl radicals obtained by laser
photolysis of propargyl bromide. From TOF measurements at a few selected angles, the lab
angular distribution of the C4H2 product was obtained and the center-of-mass DCS derived.
Product rovibrational distributions were determined by LIF detection for O(3P)+ND2 in
crossed beams [3] and very recently for the reactions O(3P) + propargyl (C3H3) and allyl
(C3H5) radicals in unskimmed pulsed jets [4].
In order to investigate the dynamics of radical-radical reactions using the CMB technique
with "continuous" mass spectrometric detection it is desirable to use "continuous" supersonic
beams of the radical species, so that one can measure readily the product angular distributions
by modulating one of the two beams for background subtraction. Then, from also product
TOF distribution measurements, one can derive the double reactive DCS in the center-of-mass
system. In our laboratory we are generating since a number of years "continuous" supersonic
beams of a variety of simple radicals [O(3P,1D), N(4S,2D), C(3P,1D), Cl(2P), OH(2Π), and
CN(2Σ+)] by using a high-pressure radio-frequency discharge quartz nozzle beam source [1].
Very recently, we have also developed a radical source, based on the flash pyrolysis in a SiC
nozzle, for generating "continuous" supersonic beams of alkyl radicals (CH3, C2H5, C3H3,
C3H5, etc.). The availability of these sources for producing "continuous" supersonic beams of
a variety of radicals, coupled with a sensitive CMB apparatus exploiting the "soft" electron
impact ionization for product detection [5], is permitting us to undertake the investigation of
the dynamics of a variety of radical-radical reactions. Here we report on the first
measurements of product angular and velocity distributions for the radical-radical reaction
O(3P) + allyl (C3H5), of great relevance in combustion chemistry.
[1] P. Casavecchia, Rep. Prog. Phys. 63, 355 (2000), and references therein.
[2] R. I. Kaiser, W. Sun, A. G. Suits, and Y. T. Lee, J. Chem. Phys. 107, 8713 (1997).
[3] D. Patel-Misra, D. G. Sauder, and P. J. Dagdigian, J. Chem. Phys. 95, 955 (1991).
[4] S. -K. Joo, L.-K. Kwon, H. Lee, and J.-H. Choi, J. Chem. Phys. 120, 7976 (2004).
[5] G. Capozza, E. Segoloni, F. Leonori, G. G. Volpi, P. Casavecchia, J. Chem. Phys. 120,
4557 (2004).
85
B1-02
The Dynamics of Prototype Insertion Reactions:
Crossed Beam Experiments versus Quantum and Quasiclassical Trajectory
Scattering Calculations on Ab Initio Potential Energy Surfaces for
C(1D) + H2 and N(2D) + H2
N. Balucani,1 G. Capozza, 1 E. Segoloni, 1 L. Cartechini, 1 R. Bobbenkamp,1 P. Casavecchia1
L. Bañares,2 F. J. Aoiz,2 P. Honvault,3 B. Bussery-Honvault,3 J.-M. Launay3
1
Dipartimento di Chimica, Università di Perugia, 06123 Perugia, Italy
2
Departamento de Química Física, Universidad Complutense, E-28040 Madrid, Spain
3
PALMS/SIMPA-UMR 6627 du CNRS ,Université de Rennes I, 35042 Rennes, France
In order to deepen our understanding of the dynamics of insertion reactions [1,2], we
have recently extended our crossed beam investigations beyond O(1D)+H2 to two other
prototypical reactions, N(2D)+H2 and C(1D)+H2, which occur on a PES with a deep well
associated with the strongly bound species NH2 and CH2, respectively. We exploit the
capability of generating continuous supersonic beams of N(2D) and C(1D) atoms [1,2]. We
have studied C(1D)+H2 at two collision energies, Ec=1.86 and 3.8 kcal/mol, and the isotopic
variant C(1D)+D2 at Ec=3.6 kcal/mol by measuring product angular and velocity distributions
in crossed beam experiments with mass spectrometric detection and time-of-flight analysis.
The results at Ec=1.86 kcal/mol, which were previously compared with statistical predictions
[2], have been compared with exact quantum-mechanical (QM) as well as quasiclassical
trajectory (QCT) scattering calculations carried on a new ab initio PES [3]. For the higher Ec
of 3.8 kcal/mol and for C(1D)+D2 the experimental results have been compared with the
results of QCT calculations.
Following on studies of the isotopic variant N(2D)+D2 at Ec=15.9 and 21.3 kJ/mol, and
comparisons with QCT calculations on an accurate ab initio ground state 12A" PES [4], we
have investigated the reaction N(2D) + H2(j=0-3) → NH + H, at Ec=15.9 kJ/mol and
compared the results with those of QM and QCT calculations. The good agreement between
QM predictions and experiment assess the quality of the ab initio ground state PES. Small,
but significant discrepancies between QCT and QM calculations suggest the occurrence of
quantum effects - tunneling through the combined potential and centrifugal barrier, similarly
to what seen for abstraction reactions [6].
Acknowledgments: R. Bobbenkamp acknowledges a fellowship within the EC Research
Training Network REACTION DYNAMICS (contract HPRN-CT-1999-00007).
[1] P. Casavecchia, N. Balucani, G. G. Volpi, Annu. Rev. Phys. Chem. 50, 347 (1999); P.
Casavecchia, Rep. Prog. Phys. 63, 355 (2000); K. Liu, Annu. Rev. Phys. Chem. 52, 139
(2001);
X. Liu, J. J. Lin, S. Harich, G. C. Schatz, X. Yang, Science 289, 1536 (2000).
[2] Bergeat, L. Cartechini, N. Balucani, G. Capozza, L.F. Phillips, P. Casavecchia, G.G. Volpi, L.
Bonnet, J.-C. Rayez, Chem. Phys. Lett. 327, 197 (2000).
[3] B. Bussery-Honvault, P. Honvault and J. M. Launay, J. Chem. Phys. 115, 10701 (2001).
[4] N. Balucani, M. Alagia, L. Cartechini, P. Casavecchia, G.G. Volpi, L.A. Pederson. G.C.
Schatz, J. Phys. Chem. A 105, 2414 (2001).
[5] P. Honvault and J. M. Launay, J. Chem. Phys. 111, 6665 (1999); ibid. 114, 1057 (2001).
[6] N. Balucani, L. Cartechini, G. Capozza, E. Segoloni, P. Casavecchia, G. G. Volpi, F. J. Aoiz, L.
Banares, P. Honvault, J.-M. Launay, Phys. Rev. Letters 89, 013201-1 (2002); and in preparation.
86
B1-03
Photodissociation Dynamics of Pyridine and C6HxF6-x (x=1~4) at 193 nm
Ming-Fu Lin,1 Yuri A. Dyakov,1 Sheng-Hsien Lin, 1,2 Yuan T. Lee,1,2 and Chi-Kung Ni1*
1
Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan
2
Chemistry Department, National Taiwan University, Taipei, Taiwan
Photodissociation of pyridine and F substituted benzenes, C6HxF6-x (x=1~4), at 193 nm
were studied separately using multimass ion imaging techniques. Photofragment translational
energy and dissociation rate were measured. Five dissociation channels were observed in the
photodissociation of pyridine, including the H atom elimination, C5NH5→ C5NH4 + H, and
four ring opening channels, C5NH5→ C4H4 + HCN, C5NH5→ C3H3 + C2NH2, C5NH5→
C3NH + C2H4, C5NH5→ C4NH2 + CH3. Isotope substituted pyridine, 2,6, d2-pyridine, was
also studied. The observation of various D atom substituted fragments indicates the H and D
atom exchange prior to dissociation. Combination of experimental results and ab initio
calculation provides the possible fragment structures and dissociation mechanism.
Photodissociation of F substituted benzenes shows HF elimination is the major channel. Small
amount of photofragments corresponding to H atom eliminations were also observed.
Dissociation rate and fragment translational energy distribution suggest that HF elimination
reactions occur in the ground electronic state. The potential energy surface obtained from ab
initio calculations and the dissociation
rate from RRKM calculation indicates
that the four-center reaction in the
ground electronic state is the major
dissociation mechanism for the HF
eliminations.
87
B1-04
State-to-state Photodissociation Dynamics of OH Radical via the A2Σ+ State
and Fine-structure Distributions of the O(3PJ) Product
Weidong Zhou, Yan Yuan, and Jingsong Zhang
Department of Chemistry, University of California
Riverside, CA 92521
U.S.A.
OH radial is a prototypical open-shell diatomics. Photo-predissociation of OH via
the A2Σ+ state serves as a model system for studying various non-adiabatic processes.
Predissociation of A2Σ+ results from its crossings and spin-orbit couplings with three
repulsive states (4Σ-, 2Σ-, and 4Π, which correlate with the O(3PJ) + H(2S) products). At
larger internuclear distances, these three repulsive states interact with each other via
non-adiabatic couplings (spin-orbit and Coriolis interactions), and at the largest separations,
non-adiabatic processes such as asymptotic spin–orbit interactions can also affect the
outcomes of photodissociation.
The fine-state populations of the O(3PJ) product are
controlled by the non-adiabatic interactions among these electronic states along the
dissociation coordinate, and they in turn can provide a sensitive probe of the dissociation
dynamics.
In this work, the photo-predissociation dynamics of rotational states (N') of OH (A2Σ+,
v' = 3 and 4), OH (X2Π, v'', N'') + hν → OH (A2Σ+, v', N') → O(3PJ) + H(2S), is studied using
the high-n Rydberg atom time-of-flight (HRTOF) technique. Spin-orbit branching fractions
of O(3PJ=2,1,0) are measured: 0.676 ± 0.010:0.138 ± 0.013:0.186 ± 0.017 for N' = 0 in v' = 3
and 0.873 ± 0.026:0.102 ± 0.028:0.025 ± 0.005 for N' = 0 in v' = 4, in excellent agreement
with the recent theory. While OH A2Σ+ v' = 3 predissociates predominantly via a single 4Σstate, v' = 4 decays via the 4Σ-, 2Σ-, and 4Π states, and interferences of these dissociation
pathways strongly influence the O(3PJ) fine-structure distributions.
A bond dissociation
energy D0(O-H) = 35565 ± 30 cm-1 is directly determined in the photodissociation
experiment.
88
B1-05
Molecular Beam Studies of the Photolysis of 2-Chloro-2-butene and the
Subsequent Dissociation of the 2-Buten-2-yl Radical
L. R. McCunn,1 J. L. Miller,1 M. J. Krisch,1 Y. Liu,1 L. J. Butler,1 and J. Shu 2
1
The University of Chicago, Chicago, IL, U.S.A. lrmccunn@uchicago.edu
2
Lawrence Berkeley National Laboratory, Berkeley, CA, U.S.A.
This work investigates the unimolecular dissociation of the 2-buten-2-yl radical. Crossed
laser-molecular beam studies of 2-chloro-2-butene produce the 2-buten-2-yl radical in the initial
photolytic step.
Our experiments disperse 2-buten-2-yl radicals by translational, and hence
internal, energies.
Dispersing chlorine atoms from the precursor molecule allows us to
determine the velocity imparted in the initial C-Cl fission process and to assign an internal energy
distribution to the nascent 2-buten-2-yl radicals.
We then measure velocity distributions of
products from unimolecular dissociation of the radical in order to determine relevant energy
barriers to dissociation.
The 2-buten-2-yl radical is one of five straight-chain isomers of C4H7.
G3//B3LYP
calculations have characterized the relative energies and isomerization barriers of the five isomers,
as well as the dissociation energies and barriers for possible unimolecular dissociation reactions
of each isomer.
Our interest in the 2-butenyl radical lies in its three competing reaction
pathways: C-C fission to form CH3 + propyne, C-H fission to form H + 1,2-butadiene and C-H
fission to produce H + 2-butyne.
Our experimental results show that 193 nm photolysis of 2-chloro-2-butene results in two
primary dissociation channels, C-Cl bond fission and HCl elimination. C-Cl bond fission is the
dominant photodissociation channel and produces 2-buten-2-yl radicals with a range of internal
energies that span the barriers to dissociation of the radical. Detection of the stable 2-buten-2-yl
radicals allowed us to determine the translational, and therefore internal, energy that marks the
onset of dissociation of the radical. Dissociation of the 2-buten-2-yl radical produces CH3 +
propyne and imparts little translational energy to the products. Analysis of TOF spectra taken at
m/e = 54 is in progress and may reveal contributions from 1,2-butadiene, 2-butyne, cofragments
to HCl elimination and daughter fragmentation of 2-buten-2-yl.
This poster presents these
experimental results as well as a comparison to our previous theoretical predictions.
89
B1-06
Threshold is More Exciting:
Seeing Reactive Resonance in a Polyatomic Reaction
Vincent W.C. Shiu1, Jim J. Lin1 & Kopin Liu1
Malcom Wu2 & David H. Parker2
1
Institute of Atomic and Molecular Sciences, Academia Sinica
P.O. Box 23-166, Taipei, Taiwan 106
2
Department of Molecular and Laser Physics, University of Nijmegen
Toernooiveld 1, 6525 ED Nijmegen, The Netherlands
A time-sliced ion imaging technique is applied to measure the reaction excitation
function of F + CH4 → HF(ν′) + CH3(ν = 0) for the first time [1]. It was found the ″raw″
excitation function was significantly distorted by the density-to-flux transformation of the
reaction. Near the reaction threshold, several remarkable observations were uncovered. In
addition to the drastic change of co-product HF(ν′=2) rotational distributions ⎯ changing
from a predominantly backward scattered low-j′ distribution at a higher collision energy to a
distinct bimodal distribution with the high-j′ states preferentially scattered in the forward
direction near reaction threshold, the formation of high-frequency, symmetric-stretch excited
CH3(ν = 1) products was detected. And its yield was found to be significant only near the
threshold region. To interpret these findings, we surmise the existence of a reactive resonance
in this polyatomic reaction [2]. The discovery of reactive resonance in a polyatomic reaction
is more than just an extension from a typical atom + diatom reaction. As shown here, it holds
great promise to disentangle the elusive intramolecular vibrational dynamics of transient
collision complex in the critical transition-state region.
[1] Weicheng Shiu, Jim J. Lin, Kopin Liu, Malcom Wu, and David H. Parker, J. Chem. Phys.
120, 117(2004).
[2] Weicheng Shiu, Jim J. Lin, and Kopin Liu, Phys. Rev. Lett. 92, 103201(2004).
90
B1-07
Dissociation of the Methanethiol Radical Cation Induced by Collisions with
Ar Atoms: An Investigation by Quasiclassical Trajectories
Emilio Martínez-Núñez1, Jorge M. C. Marques2 and Saulo A. Vázquez1
1Departamento
de Qímica Física, Universidade de Santiago de Compostela, Santiago de
Compostela, 15782, Spain
2Departamento
de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal
Quasiclassical trajectory calculations were carried out to study the dynamics of energy
transfer and collision-induced dissociation (CID) of CH3SH+ + Ar at collision energies
ranging from 4.34 to 34.7 eV. The relative abundances calculated for the most relevant
product ions are found to be in good agreement with experiment, except for the lowest
energies investigated. In general, the dissociation to form CH3+ + SH is the dominant channel,
even though it is not among the energetically favored reaction pathways. The results
corroborate that this selective dissociation observed upon collisional activation arises from a
more efficient translational to vibrational energy transfer for the low-frequency C−S
stretching mode than for the high-frequency C−H stretching modes, together with weak
couplings between the low- and high-frequency modes of vibration. The calculations suggest
that CID takes place preferentially by a direct CH3+ + SH detachment, and more efficiently
when the Ar-atom collides with the methyl group-side of CH3SH+.
91
B1-08
The Photodissociation Dynamics of t-Butylnitrite Initiated by Excitation
to the S2 Electronic State
Thorsten Obernhuber, Uwe Kensy, and Bernhard Dick#
Department of Physical Chemistry, University of Regensburg, 93040 Regensburg, Germany
Following excitation to the second excited singlet state S2, t-butylnitrite (TBN) dissociates
with high quantum yield into the fragment radicals NO and t-butoxy.
O
N
O
O
O N
We have studied the population of rotational and vibrational states of the NO fragment by
REMPI spectroscopy. For a variety of these final states the velocity distribution of the NO
fragment was determined by the velocity-map ion-imaging method.
The rotational product state distribution is bimodal: One fraction (A) shows small rotational
quantum numbers (J < 10), a second fraction (B) has high rotational quantum numbers in the
range 50 – 70. The velocity distribution was in all cases well fitted by an expression of the
form:
N
⎛ (v − v j 0 )2
p(v,ϑ ) = ∑ A j v 2 exp⎜ −
⎜
2σ 2j
j
⎝
⎞
⎟ × (1 + β P (cos ϑ ) )
j 2
⎟
⎠
(1)
The ion images yield a thermal and isotropic velocity distribution for fraction A. We assign
these species to the dissociation of molecules inside clusters of TBN. For the fast rotating
fragments (B) two components (N = 2) with positive anisotropy are observed. The faster
component (v0 = 2350 m/s, σ = 200 m/s, β = 1.1) is assigned to the dissociation of free TBN
molecules. The anisotropy indicates that the transition dipole of the S0 → S2 transition has a
small angle with the dissociation coordinate, and that the dissociation occurs on a time scale
much shorter than the rotational period of TBN. The second component has a smaller mean
velocity with a broader distribution and significantly less anisotropy. It is assigned to the
dissociation of TBN molecules located at the surface of clusters.
#) e-mail: Bernhard.Dick@chemie.uni-regensburg.de
92
B1-09
Photolysis of 2-Fluorotoluene at 193 nm: Internal Energy of HF
Determined with Time-resolved Fourier-transform Infrared Emission
Spectroscopy
Sheng-Kai Yang1, Hui-Fen Chen1, Suet-Yi Liu1, Chia-Yan Wu1, and Yuan-Pern Lee1, 2
1
Department of Chemistry, National Tsing Hua University, Hsinchu, Taiwan 30013
2
Institute of Atomic and Molecular Sciences, Academia Sinica,Taipei, Taiwan 106
2-Fluorotoluene only differs from fluorobenzene by a methyl group, but its
photochemistry is expected to be distinct from that of fluorobenzene. The HF-elimination
channel may proceeds via either a four-center elimination from the ring structure or a
five-center elimination involving the methyl group. Furthermore, 2-fluorotoluene might
isomerize
to
a
seven-member
ring
before
dissociation
takes
place.
Following
photodissociation of 2-fluorotoluene at 193 nm, rotationally resolved emission spectra of
HF(v ≤ 3) in the spectral region 2700–4500 cm-1 are detected with a step-scan
Fourier-transform spectrometer. In the period 0–1μs after photolysis, rotational temperatures
of HF are 1310 ± 80 K for v=1 and 1440 ± 260 K for v=2; a short extrapolation leads to a
nascent rotational temperature of 1450 ± 200 K and a nascent energy of 12 ± 2 kJ mol-1.
Observed vibrational distribution of (v=1) : (v=2) : (v=3) = (64.5 ± 0.6) : (24.5 ± 0.1) : (11.1 ±
0.1) corresponds to a vibrational temperature of 6010 ± 340 K. An average vibrational energy
of 27 ± 4 kJ mol-1 is derived based on observed population of HF(v ≥ 1) and an estimate of
the population of HF(v = 0) by extrapolation. Possible dissociation mechanisms are discussed
and our experimental results are compared with those of fluorobenzene at 193 nm.
93
B1-10
Inelastic State-to-state Scattering of Oriented OH by HCl
D.R. Cireasa1, A. Moise2 and J.J. ter Meulen2
1
Physical and Theoretical Chemistry Laboratory, Oxford, United Kingdom
2
University of Nijmegen, Nijmegen, The Netherlands
The dynamics of a collision of two molecules depends crucially on the relative
orientation of the colliding partners. Whereas a specific relative orientation may lead to a
chemical reaction the same reaction may be prohibited when the molecules are oriented in the
opposite direction. Thus far, collision studies are generally performed with non-oriented
molecules and steric effects stay concealed. We have developed a technique based on
electrostatic state selection in combination with a weak homogeneous electric field to select
and orient OH molecules in the lowest rotational state. In previous crossed molecular beam
studies of inelastic collisions of OH with Ar strong steric effects were revealed for inelastic
collisions, showing differences for opposite orientations up to an order of magnitude [1,2].
We now report measurements of parity resolved inelastic scattering of OH (X2Π,
J=3/2, f) by HCl. Relative state-to-state cross sections and their steric asymmetries were
measured for rotational excitations up to J=9/2 in the Ω=3/2 spin-orbit ladder and up to J=7/2
in the Ω=1/2 spin-orbit ladder. A propensity for spin-orbit conserving transitions was found,
but the generally observed propensity for excitation into particular Λ-doublet components was
not evident. A comparison is made with results previously obtained for collisions of OH with
CO and N2. From this comparison it can be concluded that the potential energy surface (PES)
governing the interaction between OH and HCl is more anisotropic than the PES’s governing
the intermolecular interaction of OH with CO and N2.
Whereas for scattering into low J states a preference for collisions at the O-side is
found for OH-CO and OH-N2 the collisions at the H-side are preferred for the OH-HCl
system. A possible explanation is the occurrence of reactions when the O-side is directed
towards the HCl molecule, producing H2O and Cl. Experiments are now performed to
measure the Cl atoms by (1+1) REMPI.
[1] M.C. van Beek, J.J. ter Meulen and M.H. Alexander, J.Chem.Phys. 113, 637 (2000)
[2] M.C. van Beek, G. Berden, H.L. Bethlem and J.J. ter Meulen, Phys.Rev.Lett. 86, 4001
(2001)
94
B1-11
Quasiclassical Trajectory Studies of the Cl + CH4 Reaction Using an Ab
Initio Potential Energy Surface Constructed by Interpolation
1
J. F. Castillo1, F. J. Aoiz1, L. Bañares1
Departamento de Química Física I, Universidad Complutense de Madrid,Madrid 28040,
Spain
We present the results of Quasiclasical Trajectory (QCT) calculations for the reaction
Cl + CH4 → HCl + CH3
employing a global PES constructed by interpolation of ab initio Quantum Chemistry data
using the method developed by Collins and co-workers [1]. Ab initio data (energy, gradients
and hessian matrix) have been calculated at the QCISD/aug-cc-pVDZ level of theory.
Comparisons of HCl(v',j') rotational distributions and differential cross sections with
experimental determinations [2,3] will be presented.
References:
1. M. A. Collins. Theor. Chem. Acc. (2002)
2. Z. H. Kim, A. J. Alexander, H. A. Bechtel, R. N. Zare, J. Chem. Phys. 115, 179, (2001).
3. J. Zhou, J. J. Lin, B. Zhang, K. Liu, J. Phys. Chem. "Richard Bershon Memorial Issue".
95
B1-12
Planetary Chemistry of C2H5 Radicals: Rate Constant for the CH3 + C2H5
Reaction at Low Temperatures and Pressures
André S. Pimentel1, Fred L. Nesbitt1,2, Walter A. Payne1, and Regina J. Cody1
1
2
Laboratory for Extraterrestrial Physics, NASA Goddard Space Flight Center
Greenbelt, MD
Department of Chemistry, Catholic University of America, Washington, DC: also at Coppin
State College, Baltimore, MD
Many reactions of smaller hydrocarbon radicals which are important for combustion
chemistry are also important in the photochemical modeling of the Outer Planets of the Solar
System. However, the atmospheric conditions for the planetary atmospheres are different in
terms of lower temperatures and pressures and smaller bath gases, i.e. He / H2. The ethyl
radical, C2H5, is predicted by photochemical modeling to be one of the most abundant C2
species in the atmospheres of Jupiter and Saturn. The reaction CH3 + C2H5 is expected to be
one of the important loss processes for C2H5 and an important source of C3H8 in these
atmospheres. There have been four direct studies of the rate constant for the reaction CH3 +
C2H5 but none at the lower temperatures and pressures needed for the modeling studies of the
atmospheres of the Outer Planets. Therefore, we are measuring the rate constant at T = 298
and 200 K, and P in the range of 0.4, 1 and 2 Torr. The measurements are performed in a
discharge − fast flow system under pseudo-first order conditions with [C2H5]/[CH3]=10 − 110.
We monitor the decay of the CH3 radical via low-energy electron impact mass spectrometry.
The results thus far show moderate dependence upon pressure and temperature. The rate
constants for the reaction CH3 + C2H5 are k(295K, 0.4 Torr) = (0.95±0.09)×10−11, k(295K, 1
Torr) = (1.81±0.30)×10−11, k(295K, 2 Torr) = (3.02±0.63)×10−11, k(202K, 0.4 Torr) =
(0.97±0.18)×10−11, k(202K, 1 Torr) = (2.64±0.59)×10−11, and k(202K, 2 Torr) =
(3.27±0.75)×10−11, all in units of cm3 molecules−1 s−1. A comparison will be made with
previous measurements.
Acknowledgements. The NASA Planetary Atmospheres Research Program supported this
work. ASP thanks the National Academy of Science for the award of a research associateship.
96
B1-13
Experimental Studies of the Rate Coefficients
of the Reaction O(3P) + CH3OH at High Temperatures
Sheng-Lung Chou1, Yuan-Pern Lee1, 2, and Ming-Chang Lin3
1
Department of Chemistry, National Tsing Hua University, Hsinchu 30013, Taiwan
2
Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan
3
Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA
Methanol is regarded as a promising alternative fuel. Exhausts from the engines powered
by methanol is potentially much less polluting than gasoline, but incomplete combustion
produces toxic gas formaldehyde. The reaction O(3P) + CH3OH is an important step to initiate
oxidation processes of methanol. The rate coefficient has not been determined for
temperatures above 1000 K.
Rate coefficients of the reaction O(3P) + CH3OH in the temperature range 740-1400 K
are determined using a diaphragmless shock tube. O(3P) atoms are generated by photolysis of
SO2 with an ArF(193 nm) or a KrF(248 nm) excimer laser; its concentration is monitored
with atomic resonance absorption spectroscopy (ARAS) [1]. We model observed temporal
profiles of [O] with 36 reactions using a commercial kinetic modeling program FACSIMILE.
Rate coefficient of the title reaction is varied to yield the best fit for temporal profiles of [O].
Observed
rate
coefficients
show
Arrhenius
behavior,
with
k(T)
=
(1.12±0.11)×10-10exp[-(3520±120)/T] cm3 moleucle-1 s-1. From the modeling, the dominant
secondary reaction below 1400 K is CH2OH+O(3P)→CH2O+OH and the major secondary
reaction above 1400 K is CH3+O(3P)→CH2O+H. Our results indicate that the preexponential
factor and activation energy are greater than those reported by Just et al. [2] and Keil et al. [3]
[1] C.-W. Lu, Y-J. Wu, Y-P. Lee, R. S. Zhu, and M. C. Lin, J. Phys. Chem. A, 107, 11020
(2003).
[2] H. H. Grotheer and T. Just, Chem. Phys. Lett., 78, 71(1981).
[3] D. G. Keil, T. Tanzawa, E. G. Skolnik, R. B. Klemm, and J. V. Michael, J. Chem. Phys., 75,
2693 (1981).
97
B1-14
Electron Donor-Acceptor Bonds in the Methyl Radical Complexes
H3C-BH3, H3C-AlH3 and H3C-BF3: an ab initio Study
Ru-Jiao Li, Zhi-Ru Li1, Di Wu, Xi-Yun Hao, Bing-Qiang Wang,
Chia-Chung Sun
State Key Laboratory of Theoretical and Computational Chemistry, Institute of
theoretical chemistry Jilin University, Changchun, 130023 P.R. China
A new kind of donor-acceptor complexes between methyl radical H3C and
moleculesYZ3 (YZ3 = borane BH3, alane AlH3 and boron trifluoride BF3) is predicted and
intermolecular single electron donor-acceptor bonds in these methyl radical complexes are
found. The single electron bond lengths of H3C-BH3, H3C-AlH3 and H3C-BF3 complexes are
2.181 Å, 2.594 Å and 2.823 Å, respectively. The intermolecular single electron
donor-acceptor bond energies are calculated by the CCSD(T)/aug-cc-pVDZ method with
counterpoise procedure. The interaction energies of the H3C-BH3, H3C-AlH3 and H3C-BF3
complexes are -6.3 kcal/mol, -6.8 kcal/mol and -1.8 kcal/mol, respectively.
98
B1-15
Rapid Intersystem Crossing in Highly Phosphorescent Iridium Complexes
Kuan Lin Liu, Chao Han Cheng, Kuo-Chun Tang, and I-Chia Chen
Department of Chemistry, National Tsing Hua University, Hsinchu, Taiwan 30013
Six-coordinate tris-(phenylpyridine) iridium exhibits high phosphorescence efficiency,
quantum yield up to 45 % at room temperature. High phosphorescence quantum yield is
because of strong spin-orbit coupling.
These types of complexes often show intense
absorption from C^N ligand (π – π)* in the blue to UV region and MLCT (metal to ligand
charge transfer) transitions in the visible. Both 1MLCT and 3MLCT bands are typically
observed and strong spin-orbit coupling is evident in comparing the oscillator strengths for
the two MLCT bands.
We use femtosecond optical gate technique to detect the emission
rise curves of the 3MLCT state. The goal of this study is to explore this ultrafast dynamics
of energy transfer in the iridium complex. Experimental results show that the formation of
the triplet state is rapid ∼70 fs, and shorter than the system response (FWHM of cross
correlation curve = 230 fs). There are two decay components observed; the short one (440 fs
at λem = 490 nm and 1.1 ps at 580 nm) is assigned to be vibration cooling due to the solvent
bath and the long one is the lifetime of the 3MLCT (47 ns in aerated BuCN solution). Close
to the emission region of the 1MLCT, the fluorescence intensity is weak and is overlapped
with that of 1MLCT. These experimental results show efficient intersystem crossing and
explain the high emission quantum yield in these complexes. These results should also
provide a fundamental understanding of the application of similar phosphorescent
organometallic molecules in both photocatalysis and photovoltaic assemblies.
99
B1-16
Ultrafast Electron Transfer and Energy Transfer Dynamics of
Porphyrin-TiO2 Nanostructures
Liyang Luo, Chia-Chen Chiang, and Eric Wei-Guang Diau*
Department of Applied Chemistry and Center for Interdisciplinary Molecular Science,
National Chiao Tung University, Hsinchu 30050, Taiwan, ROC
Ching-Yao Lin*
Department of Applied Chemistry, National Chi Nan University, Nantou 545, Taiwan, ROC
Photophysical properties of the ZnⅡ porphyrin (ZnP) and its derivatives the molecular
structures are show below in solution and thin film have been investigated by time-resolved
fluorescence spectroscopic methods. With excitation to the S2 state (B band) of ZnP in
benzene at 400nm, the fluorescence transients show three consecutive components with time
constants of ~2 ps for S2→S1 internal conversion, ~11 ps for solvent-induced vibrational
relaxation and ~2 ns for S1→T1 intersystem crossing (ISC). The rapid energy transfer process
due to aggregation was found to compete with the ISC process for the ZnBEDPP molecule
coated on the glass. When ZnBEDPP coated on the TiO2 nanocrystalline thin film, the
aggregation is ineffective and the ultrarapid interfacial electron transfer becomes dominant so
that the emission due to ISC is scarely observed. Although the distance between the zinc
cation and the TiO2 nanopaticle in ZnBEDPP is longer than that in ZnCATPP, the electron
transfer rate of ZnBEDPP is faster than that of ZnCATPP, probably due to the better π
-conjugation efficiency for the former than the latter.
100
B1-17
The Internal Energy Distribution and Alignment Properties of the
CH3O (X) Fragment by the Photodissociation of CH3ONO at 355 nm
Hong-Ming Yin, Ju-Long Sun, Shu-Lin Cong, Ke-Li Han*, and Guo-Zhong He
State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics,
Chinese Academy of Science, Dalian 116023, China
The photodissociation dynamics of methyl nitrite (CH3ONO) was studied using 355 nm
laser photolysis, and CH3O photofragments (X 2E v″ = 0, 1) were probed by single photon
laser-induced fluorescence spectra. The ground vibrational state of the CH3O was found to be
most populated, and the rotational distributions of each vibrational level were quite hot. The
alignment parameter A0( 2 ) between the electronic transition dipole moment µ involved in the
absorption of the parent molecule and the rotational angular momentum J of the
photofragment CH3O (v″ = 1) was measured. Polarization experiments showed that the
rotational angular momentum of CH3O was aligned parallel to the transition moment of the
parent molecule. The positive A0( 2) values showed that the photodissociation process of
CH3ONO favored an in-plane momentum kick.
101
B2-01
Fourier-transform Microwave Spectroscopy and FTMW-millimeter-wave
Double Resonance Spectroscopy of XOO (X = Cl, Br) Radicals
Kohsuke Suma,Yoshihiro Sumiyoshi, and Yasuki Endo
Department of Basic Science, Graduate School of Arts and Sciences,
The University of Tokyo, Komaba, Meguro-ku, Tokyo 153-8902, Japan
ClOO is an important species for atmospheric chemistry because of its role in ozone
destruction in the polar stratosphere.
Many attempts to observe this radical by
high-resolution spectroscopy in the gas phase have been unsuccessful so far, presumably
because of its elusive nature due to the anomalously weak Cl–O bond which is almost equal
to the hydrogen bond.
In the present study, Fourier transform microwave (FTMW)
spectroscopy with a pulsed discharge nozzle has been successfully applied to observe
high-resolution spectra of ClOO in the gas phase for the first time. More than 200 a-type
transitions (9GHz-39GHz) and 10 b-type transitions (80GHz) for the
35
Cl and
37
Cl
isotopomers have been observed using FTMW and FTMW-millimeter-wave (MMW) double
resonance spectroscopy, where the latter method enable us to observe b-type transitions.
The rotational, centrifugal, spin rotation coupling, and hyperfine coupling constants have been
determined by least squares fits. The hyperfine coupling constants indicate the species to
have the 2A" ground electronic state, similar to related radicals, XOO, XSO and XSS (X=H, F,
Cl). The r0 structure is determined to be r0(OO) = 1.227Ǻ, and r0(ClO) = 2.075Ǻ, θ0(ClOO)
= 116.4º.
Extensive ab initio calculations have been performed, using SCF, B3LYP,
CCSD(T), CASSCF and MRCI with aug-cc-pVXZ (X=D, T, Q, 5). However, many of them
turned out to be inappropriate for ClOO, because it is indispensable to take account of static
and dynamic electron correlations simultaneously. Only MRCI with a large basis set well
reproduces the present experimental results. The re structure has been determined using the
force
field
obtained
by
the
ab
initio
calculations: re(ClO) = 2.0842(2) Ǻ, and
re(ClO) = 1.2069(1)Ǻ, θe(ClOO) = 115.37(3)º.
Microwave spectra of BrOO have also
been observed. A detailed analysis similar to
ClOO is now in progress. The nature of the
anomalous XO bond for XOO becomes clear by the present experiments and ab initio
calculations.
102
B2-02
Detection of Infrared Absorption of Gaseous ClCS
Using Time-resolved Fourier-transform Spectroscopy
Huei-Lin Han1, Li-Kang Chu1, and Yuan-Pern Lee1, 2
1
Department of Chemistry, National Tsing Hua University, Hsinchu, Taiwan 30013
2
Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan 106
ClCS was produced upon photolysis of a flowing mixture of Cl2CS (0.72 Torr) and N2
(41.9 Torr) at 248 nm. N2 serves as a quencher to stabilize the internally excited ClCS. A
step-scan time-resolved Fourier-transform infrared spectrometer coupled with a small
multipass absorption cell (base path length 20 cm, effective path length 6.4 m and volume
1600 cm3) was employed to observe infrared absorption of photolysis products of Cl2CS.
With spectral resolution of 0.5 cm-1, a transient band consisting of P- and R-branches with an
overlapped Q-branch was recorded. We estimate the band origin to lie at 1194.4 cm-1,
consistent with a previous report of a line at 1189.3 cm-1 attributed to the C−S stretching (ν1)
mode of
35
ClCS in solid Ar [1]. The geometry, rotational parameters, harmonic frequencies,
and IR intensities are predicted with the UB3LYP/aug-cc-pVTZ density functional theory.
Predicted vibrational wave numbers of 1212.6 cm-1 (IR intensity of 289.3 km mole-1) for the
ν1 mode is consistent with our experiment. A simulated C−S stretching band of 35ClCS based
on these calculated parameters is consistent with our experimental observation.
[1] G. Schallmoser, B. E. Wurfel, A. Thoma, N. Caspary, and V. E. Bondybey, Chem. Phys.
Lett. 201, 528 (1993).
103
B2-03
On the Renner-Teller Effect and Barriers to Linearity and Dissociation in
~
1
HCF( A A ′′ )
Haiyan Fan,1 Ionela Ionescu,1 Chris Annesley,1 Ju Xin,2 and Scott A. Reid1
1
2
Department of Chemistry, Marquette University, Milwaukee, WI 53201
Department of Physics and Engineering Technologies, Bloomsburg University, Bloomsburg,
PA 17815
To investigate the Renner-Teller effect and barriers to linearity and dissociation in the
simplest singlet carbene, HCF, we recorded fluorescence excitation spectra of the pure
bending levels (0,υ2′,0) with υ2′ = 0-7 and the combination states (1,υ2′,0) with υ2′ = 1-6 and
~
~
(0,υ2′,1) with υ2′ = 0-3 in the HCF A1A′′ ←X1A′ system. The spectra were measured
under jet–cooled conditions using a
140
band origins and rotational constants.
The approach to linearity in the à state is
evidenced in a sharp increase in the A
rotational constant (Fig. 1), a minimum
in the bending vibrational intervals, and
significant
fluorescence
lifetime
A rotational constant in cm
analyzed to yield precise values for the
-1
pulsed discharge source, and rotationally
120
100
lengthening in sub-bands with Ka′>0 due
vibrationless level.
40
20
0
2
4
6
Fig. 1. Dependence of the A rotational constant
~
in HCF( A1A′′ ) on quanta of bending excitation.
Legend: ■ = (0,υ2′,0), ◊ = (1,υ2′,0), ○ = (0,υ2′,1).
Our observation of
the Ka′ = 1 level of (1,6,0) places a lower limit on the à state barrier to dissociation of 8555
cm-1 above the vibrationless level.
8
υ2'
of the vibrational intervals for the pure
linearity of 6300 ± 270 cm-1 above the
60
0
to the Renner-Teller interaction. A fit
bending levels yields a barrier to
80
Where they can be compared, the derived à state
parameters are in excellent agreement with the predictions of ab initio electronic structure
theory.
104
B2-04
Detection of Predissociated Levels of the SO B 3Σ- State using
Degenerate Four-wave Mixing Spectroscopy
Reginald Colin1, Ching-Ping Liu2 and Yuan-Pern Lee2, 3
1
Laboratoire de Chimie Quantique et Photophysique, Université Libre de Bruxelles, Belgium
2
Department of Chemistry, National Tsing Hua University, Hsinchu, Taiwan 30013
3
Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan 106
We demonstrate an application of the degenerate four-wave mixing (DFWM) technique to
detect predissociated levels of the B 3Σ- state of SO. Following photodissociation of SO2 in a
supersonic jet with an ArF excimer at 193 nm, DFWM spectra of the B 3Σ-← X 3Σ- transition
of SO in a spectral region 220-263 nm are recorded using a frequency-doubled dye laser.
Observed features show resolved rotational structures in regions well beyond those
investigated with laser-induced fluorescence or emission techniques. The rotational analysis
of several bands yields spectral parameters for the B 3Σ- state significantly improved over
those reported previously. For example, based on the (8-1) and (8-2) bands, we obtained for
the rotational constant Bv a value of 0.46009(4) cm-1 and derived for the first time parameters
for the centrifugal distortion Dv = 1.55(4)×10-6 cm-1, the spin-spin coupling λ = 2.78(1) cm-1
and λD = 6.9(3)×10-4 cm-1, and the spin-rotation coupling γ = -7.14×10-3 cm-1. Additional
bands tentatively assigned as (2-2), (3-1), (3-2), (3-3), (4-2), (5-2), (6-2), (7-1), (7-2), and (9-2)
are observed. Predissociation mechanisms of the B 3Σ- state are discussed.
105
B2-05
Electronic Structure from High Resolution Spectroscopy
N. L. Elliott1, J.A.J. Fitzpatrick1, O.V. Chekhlov1, S.H. Ashworth2 and C. M .Western1
1
2
School of Chemistry, University of Bristol, Cantock's Close, Bristol UK
School of Chemical Sciences and Pharmacy, University of East Anglia, Norwich, UK
We have developed [1] an all solid state, narrow bandwidth and continuously tuneable
optical parametric oscillator (OPO) based on two β-barium borate non-linear crystals. The
OPO is seeded using tuneable diode lasers and generates high power transform limited
nanosecond light pulses directly in the ranges 770 – 1050 nm and 535 – 675 nm. Various
frequency doubling and mixing schemes allow the range from 210-1050 nm to be covered.
The bandwidth is ~ 130 MHz (0.004 cm–1) in the visible which translates to a resolution for
UV spectra of 0.01 cm–1.
We have applied this to a variety of free radicals, including PF[1], PH[2], NCO and
CFBr. A selection of results in presented in this poster; for the first three species the
resolution is sufficient to resolve the hyperfine structure and this is interpreted in terms of the
bonding in the molecules. Such interpretation requires atomic reference values for comparison
and it became clear from our work that the values normally used in the literature had some
problems. We therefore undertook a series of ab initio calculations of the hyperfine constants
of first and second row diatomics which provide revised atomic reference values giving more
realistic descriptions of the bonding.
For CFBr the resolution is sufficient to fully resolve the rotational structure for the
first time; conventional dye laser spectra only show a band contour. We are therefore able to
determine rotational constants for both the upper and lower state.
[1] J.A.J. Fitzpatrick, O.V. Chekhlov, J.M.F. Elks, C.M. Western and S.H. Ashworth. J.
Chem. Phys. 115, 6920 (2001)
[2] J.A.J. Fitzpatrick, O.V. Chekhlov, C.M. Western and S.H. Ashworth. J. Chem. Phys. 118,
4539 (2003).
106
B2-06
Cavity Ring-Down Spectroscopy of Polyatomic Transient Intermediates:
H2CN and H2CNH
†
Paul J. Dagdigian, Boris Nizamov, and Alexey Teslja
Department of Chemistry
The Johns Hopkins University
Baltimore, MD 21218-2685 USA
Cavity ring-down spectroscopy (CRDS) has been employed to observe the electronic
spectrum of the polyatomic transient intermediates methylene amidogen (H2CN) and
methyleneimine (H2CNH).
The H2CN radical was prepared by 193 nm photolysis of formaldoxime (H2CNOH).
CRDS signals from both the H2CN and OH [A – X (1,0) band] fragments were observed in the
278 – 288 nm wavelength region. By comparing the H2CN and OH signal strengths and
taking into account the reaction of OH with the precursor, the oscillator strength of the H2CN
transition could be determined. A study of the room-temperature H2CN reaction kinetics was
also carried out. Three H2CN excited electronic states are expected in the energy range probed.
It was not possible to make electronic state assignments based on the rotational contours of the
observed features in the room-temperature absorption spectrum of H2CN. Progress on the
observation of the jet-cooled absorption spectrum will be reported at the meeting.
Methyleneimine was prepared by the pyrolysis of methyl azide. CRDS signals were
recorded over the 234 – 260 nm wavelength region as a function of the temperature of a heated
section of tubing upstream of the CRDS cell. The absorption spectrum of H2CNH was found
to be broad and structureless, with an absorption maximum near 250 nm.
Wavelength-dependent absorption cross sections of H2CNH were estimated by comparison
with the known absorption cross sections of methyl azide. The 118 nm 1-photon
photoionization and the UV multiphoton ionization mass spectra of a molecular beam of
pyrolyzed methyl azide were also investigated. These results and previous quantum chemical
calculations suggest that the S1 state decays by internal conversion, with subsequent loss of H
or H2. The photophysics of methyleneimine is compared with that of the isoelectronic
ethylene molecule.
†
Present address: Department of Chemistry, University of California, Berkeley, CA 94720.
107
B2-07
Significant OH Radical Reactions in the Atmosphere: A New View
Ilana B. Pollack, Ian M. Konen, Eunice X. J. Li, and Marsha I. Lester
Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104-6323 USA
The three-body OH + NO2 + M → HONO2 + M association reaction is of fundamental
importance in atmospheric chemistry because it is an important sink of reactive HOx and NOx
radicals that directly affect the ozone budgets of the troposphere and stratosphere. Until very
recently, HONO2 was believed to be the only product of the OH + NO2 reaction. However,
a surprisingly large discrepancy between OH kinetic loss measurements performed at high
and low pressures has lead several groups to suggest that peroxynitrous acid (HOONO), a less
stable isomer of HONO2, may be a secondary product of this reaction and the coupled HO2 +
NO reaction.
Recently, this laboratory produced HOONO by reaction of photolytically generated
OH and NO2 radicals, stabilized the intermediate in a pulsed supersonic expansion, and
identified the trans-perp (tp) conformer of HOONO through infrared action spectroscopy in
the OH overtone region.[1] Extensive rotational band structure associated with the OH
overtone transition yields structural parameters and its transition dipole moment, which are in
good accord with ab initio values.
The infrared overtone excitation provides sufficient
energy to break the O-O bond of tp-HOONO, producing OH (v=0) fragments that are
detected. The internal energy distribution of the OH fragments is consistent with a prior
distribution, and enables an accurate determination of the HOONO binding energy. The
spectroscopically derived value is in good accord with recent theoretical results and a kinetic
estimate of its stability.
Comparisons will be made with previous infrared studies of
HOONO conformers isolated in Ar matrices [2] and more recent studies in a discharge flow
tube.[3,4]
Many issues concerning the formation, isomerization, dissociation, and yield of
HOONO under jet-cooled and atmospheric conditions will be discussed in the oral and poster
presentations.
[1] I. B. Pollack, I. M. Konen, E. X. J. Li, and M. I. Lester, J. Chem. Phys. 119, 9981 (2003).
[2] B. M. Cheng, J. W. Lee, and Y. P. Lee, J. Phys. Chem. 95, 2814 (1991); W.-J. Lo and
Y. P. Lee, J. Chem. Phys. 101, 5494 (1994).
[3] S. A. Nizkorodov and P. O. Wennberg, J. Phys. Chem. A 106, 855 (2002).
[4] B. D. Bean, A. K. Mollner, S. Nizkorodov, G. Nair, M. Okumura, S. P. Sander, K. A.
Peterson, and J. S. Francisco, J. Phys. Chem. A 107, 6974 (2003).
108
B2-08
First Observation of the (1A1) State of SiH2 and SiD2 Radicals by the
OODR Spectroscopy
Yasuhiko Muramoto, Haruki Ishikawa1, and Naohiko Mikami
Department of Chemistry, Graduate School of Science, Tohoku University
1
E-mail: haruki@qclhp.chem.tohoku.ac.jp
Silylene (SiH2) is a silicon analogue of methylene (CH2). The number of spectroscopic
~ ~
studies on SiH2 is much smaller compared with that on CH2. Until now, only the X 1 A 1,
~
A 1B1, and a~ 1B1 states have been experimentally investigated. Recently, energetics and
~
equilibrium structure of the next low-lying B 1A1 state were studied by high-level calculations
by Yamaguchi et al.[1] However, a corresponding electronic state has not yet been observed.
In the course of our SEP spectroscopic study on highly excited vibrational levels of SiH2 [2],
~
we have identified several bands that can be assigned as transitions to the B state for the first
~
time. In this paper, we will report results of our first observation of the B state of SiH2 and
SiD2.
~
When a J = 0 rotational level of the A state was used as an intermediate level of the
OODR measurement, several vibronic bands of 1100 – 1200 cm-1 interval were observed in
~
the energy region of 28000 – 30100 cm-1 above the X state. Based on a rotational selection
rule and a predicted bending vibrational frequency, we assigned these bands as an odd-v2
~
progression. This means that the SiH2 in the B state behaves as a linear molecule. To confirm
our assignment, it is necessary to observe OODR spectra via a Ka = 1 rotational level. To
avoid a difficulty in measuring desired OODR transitions due to a predissociation in
~
the A state of SiH2, an OODR spectroscopy of SiD2 was carried out. We have succeeded in
~
measuring the OODR transitions to the B state of SiD2 and have determined the value of T0 of
SiD2 to be 27214.11 cm-1. Our observation on SiD2 confirmed the quasi-linear behavior in
~
the B state.
Details of our observation will be presented in the paper.
[1] Y. Yamaguchi, T. J. Van Huis, C. D. Sherrill, H. F. Schaefer III, Theor. Chem. Acc. 97,
341 (1997).
[2] H. Ishikawa, Y. Muramoto, and N. Mikami, J. Mol. Spectrosc. 216, 90 (2002).
109
B2-09
Metal Hydrides in Astronomy
P. Bernath1, C.W. Bauschlicher2, M. Dulick3, R.S. Ram4, and A. Burrows5
1
Department of Chemistry, University of Waterloo, Waterloo, Ontario, Canada N2L 3G1
2
NASA Ames Research Center, Mailstop 230-3, Moffett Field, CA 94035
3
National Solar Observatory, 950 N. Cherry Ave., P.O. Box 26732, Tucson, AZ 85726-6732
4
Department of Chemistry, University of Arizona, Tucson, AZ 85721
5
Department of Astronomy and Steward Observatory, University of Arizona, Tucson, AZ
85721
Metal hydrides are prominent in the near infrared spectra of cool stars, particularly
M-type dwarfs, and in substellar objects such as brown dwarfs. Brown dwarfs are cool objects
that have surface temperatures intermediate between those of stars and those of giant planets
such as Jupiter. The L-type class of brown dwarfs is characterized by the presence of metal
hydrides such as CrH and FeH, and the absence of metal oxides such as TiO and VO. We
have recently started a project on the computation of molecular opacities of metal hydrides.
Our general approach is to combine new laboratory measurements with theoretical
calculations. Work on CrH, FeH and TiH will be presented.
110
B2-10
Fourier Transform Spectroscopy of Gold Oxide, AuO
Leah C. O’Brien and Sarah Hardimon
Southern Illinois University, Edwardsville, IL, USA
The near infrared spectrum of AuO has been recorded using the Fourier transform
spectrometer associated with the National Solar Observatory at Kitt Peak, AZ.
The gas
phase AuO molecules were produced in a neon-based electric discharge using a gold-lined
hollow cathode with a trace amount of oxygen. Two bands were observed in the spectrum,
with red-degraded bandheads located at 10665 and 10726 cm-1, currently assigned as 2Π1/2 - X
2
Π1/2 and 2Π3/2 – X 2Π3/2 transitions, respectively. Results of the analysis will be presented.
This is the first reported spectral observation of gold oxide.
111
B2-11
The First Observation of the Rhodium Monofluoride Molecule
Jet-cooled Laser Spectroscopic Studies
Walter J. Balfour,1 Runhua Li,1 Roy H. Jensen,1 Scott A. Shephard2 and Allan G. Adam2
1
Department of Chemistry, University of Victoria, Victoria BC, V8W 3P6, Canada
2
Department of Chemistry, University of New Brunswick,
Fredericton, New Brunswick, E3B 6E2, Canada
Rhodium monofluoride has been observed and spectroscopically characterized for the
first time. RhF molecules were produced under jet-cooled conditions in a laser vaporization
molecular beam source by the reaction of a laser-vaporized rhodium plasma with SF6 doped
in helium, and studied with laser-induced fluorescence spectroscopy under both medium- and
high-resolution. More than 25 LIF bands have been observed between 18500 and 24500
cm-1 and five of these have been recorded at 200 MHz resolution. All bands of appreciable
intensity have been rotationally analyzed. The ground electronic level has Ω = 2, which is
attributed to an inverted 3Π state from the 2δ46π312σ1 electron configuration. The ground
level rotational constants are B = 0.27245 cm-1, D = 1.035×10-7 cm-1.
level Λ-doublings are evident in the spectrum.
Very small ground
Excited states having Ω = 1, 2 and 3 have
been identified. Dispersed fluorescence spectroscopy from eleven excited levels has been
used to locate a large number of low-lying vibronic states within the energy range up to 8000
cm-1. A ground state vibrational interval of ~ 575 cm-1 is suggested. Preliminary results for
RhCl will also be given.
112
B2-12
Spectroscopy of Free Radicals in Hydrocarbon Oxidation
Terry A. Miller
Laser Spectroscopy Facility, Department of Chemistry
The Ohio State University, 100 W. 18th Avenue Columbus Ohio 43210
Over two-thirds of the industrialized world’s energy is still derived from the combustion
(oxidation) of fossil fuels, which are of course mostly hydrocarbons. Vast quantities of
organic molecules are injected from both biogenic and anthropengic sources into the
troposphere, where they are degraded mostly by oxidative mechanisms. Free radicals play a
key role in these processes; the simplest such oxygen-containing radicals form the alkoxy, RO,
and peroxy, RO2, families, which we have spectroscopically investigated. Historically organic
peroxy radicals have been monitored by their UV absorption, which is broad, unstructured,
and ill-suited to distinguishing among peroxy species. The RO2 radicals have a
~ ~
weak A - X absorption that we have exploited as a species specific diagnostic using near IR
cavity ringdown spectroscopy (CRDS). Our CRDS observations include alkyl peroxy radicals
with R=CH3, C2H5, C3H7, and C4H9. For the latter two the CRDS spectra generally distinguish
among the multiple isomers and conformers. We have also detected the spectra of substituted
peroxy radicals with R=CF3 and CH3C(O). CF3O2 is involved in the atmospheric oxidation of
chlorofluorocarbons, while CH3C(O)O2 reacts with NO2 to form a key atmospheric pollutant,
PAN.
Some time ago, we observed for the first time the laser induced fluorescence of a number of
larger alkoxy radicals, CnH2n+1O (3 ≦ n ≦ 12) in a supersonic free jet expansion and
recently extended these observations to cyclohexoxy. The larger alkoxy radicals with multiple
structural isomers possible, exhibit more structural complexity than the smallest members of
the family, methoxy and ethoxy. Initially it was believed that spectral bands above the origin
~
of each isomer corresponded to excited state vibrational structure in the observed B －
~
X electronic transitions, as was the case for CH3O and C2H5O. However rotational analyses
of these bands showed this not to be true. The rotational structure “bar-codes” the transitions
for each radical into distinct groups. Comparison of the common spectroscopic parameters
(rotational and spin-rotation constants) for each group with quantum chemistry calculations
assigns the groups to different conformers.
113
B2-13
Anomalous Splittings of Torsional Sublevels Induced by the Aldehyde
Inversion Motion in the S1 State of Acetaldehyde
Yung-Ching Chou* and I-Chia Chen
Department of Chemistry, National Tsing Hua University, Hsinchu, Taiwan 30013, Republic of
China
*Present address of Chou: Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei,
Taiwan 106, Republic of China
Jon T. Hougen
Optical Technology Division, National Institute of Standards and Technology, Gaithersburg,
Maryland 20899-8441
During the course of an analysis of the electronic absorption spectrum of acetaldehyde
(CH3CHO), highly anomalous and irregular torsional splittings were observed in the S1 state.
It turns out that a G6 group-theoretical high-barrier formalism developed previously for
internally rotating and inverting CH3NHD can be used to understand these abnormal torsional
splittings for the levels 140−150, 140−151, and 140−152, where 140− denotes the upper inversion
tunneling component of the aldehyde hydrogen and 15 denotes the methyl torsional vibration.
This formalism, derived using an extended permutation-inversion group G6m, treats
simultaneously methyl torsional tunneling, aldehyde-hydrogen inversion tunneling and overall
rotation. Fits to the rotational states of the four pairs of inversion-torsion vibrational levels
(140+150A,E, 140−150A,E), (140+151A,E, 140−151A,E), (140+152A,E, 140−152A,E), and (140+153A,E,
140−153A,E) are performed, giving rms deviations of 0.003, 0.004, 0.004 and 0.004 cm-1,
respectively, which are nearly equal to the experimental uncertainty of 0.003 cm-1.
Even for
torsional levels lying near the top of the torsional barrier, this theoretical model, after including
higher-order terms, provides a satisfactory explanation for the experimental data. A smaller
anomaly, observed in the K-doublet structure of the S1 state, which deviates from that in a
simple torsion-rotation molecule, can also be understood using this formalism and is shown to
arise from coupling of torsion and rotation motion with the aldehyde hydrogen inversion.
Possible application to proton transfer: From the viewpoint of molecular symmetry,
the motion of intramolecular proton transfer is similar to that of CHO inversion (wagging) in
the S1 state of acetaldehyde.
Hence, the group-theoretical high-barrier formalism (G12)
should also be able to describe the interaction between proton transfer and CH3 torsion in the
ground vibrational level of methylmalonaldehyde (α-methyl-β-hydroxyacrolein) and
5-methyltropolone. This possibility is under exploration at the present time.
114
B2-14
Absorption Spectra of O2 and NO in 105-200 nm Wavelength Region
Measured by using a Supersonic Jet
P. C. Lee, J. C. Yang, and J. B. Nee
Department of Physics, National Central University, Taiwan 32054
The photoabsorption spectrum of O2 in 105~130 nm is very complicated due to
overlapping and complex structures. We have recently investigated O2 by using a supersonic
jet beam and with light source of the synchrotron radiation from the High-Flux beamline at
NSRRC. The spectrum is simplified compared with room temperature results. For example,
in the wavelength region 111.8~112.7 nm the room temperature spectrum is conjested and
complex consisting of the triplet structure of a few transitions including transitions F 3Πu−
X 3Σg- and D’ 3Σu+ − X 3Σg- among others as shown in Fig.1 In the jet spectrum the
forbidden (1,0) band of the D’ 3Σu+ − X 3Σg- could be identified. The perturbed transition
(0,0) band of E’3Σu- − X 3Σg- was also simplified. This allows the assignment of bands
in 107.1~116.8 nm to be made easier. Results in other wavelength regions will be also
shown.
 with a fine structure separation of
The ground state of NO has a symmetry X2ΠΩ
about 121 cm-1 between the levels Ω
 ”=3/2 and 1/2. Supersonic jet is useful to cool NO so that
only the Ω=1/2-1/2 sub-bands dominates the spectral features. In the wavelength region
184-192 nm, there are several excited states of NO including mixing of the states D2Σ(v’=0)
with A2Σ(v’=4). But in the supersonic experiment, results are simplified. The bands of the
B2Π(v’=9) and C2Π(v’=0) are also simpler compared with the room temperature spectrum as
shown in Fig. 1.
We think the experimental conditions can be improved in the future to simplified the
spectrum further.
Fig. 1 The supersonic jet spectrum of O2 and NO in 118 nm and 182 nm region.
Pulse-jet absorption
absorption by com puter sim ulation
7
3
7
Room tem perature absorption
2
6
5
1
5
4
0
3
F Π u (3,0)
3
-
E' Σ u (0,0)
3
3
-1
+
D' Σ u (1,0)
2
-2
1
Absorbance (a.u.)
σabs (Mb)
C(v'=1)
6
-3
C(v'=0)
4
D(v'=0)/A(v'=4)
3
2
B(v'=9)
1
0
0
111.8
111.9
112.0
112.1
112.2
112.3
112.4
112.5
112.6
-4
112.7
181
182
183
184
185
186
187
188
Wavelength (nm)
W avelength (nm )
115
189
190
191
192
B2-15
Rovibronic Energy Level Structure of the Two Lowest Electronic States of
the Ozone Cation
Stefan Willitsch1, Fabrizio Innocenti2, John M. Dyke2 and Frédéric Merkt1
1
2
Physical Chemistry, ETH Zürich, 8093 Zürich, Switzerland
Department of Chemistry, The University, Southampton SO17 1BJ, United Kingdom
The rovibronic energy level structure of the two lowest electronic states of the ozone
cation O3+ has been studied by pulsed-field-ionisation zero-kinetic-energy (PFI-ZEKE)
photoelectron spectroscopy at a resolution of 0.4 cm-1 following single-photon excitation
from the neutral ground state. For the first time, the ordering of the nearly degenerate 2A1 and
2
B2 electronic states could be unambiguously established experimentally by an analysis of
their rotational structure using symmetry selection rules and a quantitative model for
rovibronic photoionisation cross sections of asymmetric tops [1]. The adiabatic ionisation
~
~
energies of the X +2A1 and A +2B2 states were determined to be 101020.5±0.5 cm-1 (12.52494±
~
0.00006 eV) and 102110.1±0.6 cm-1 (12.66004±0.00007 eV), respectively. In the X +2A1 state,
a pronounced progression in the bending mode up to ν2+ = 3 is observed. The vibronic
~
structure at excitation energies≧1500 cm-1 with respect to the origin of the X + 2A1 state
~
~
appears to be severely perturbed as a result of vibronic mixing between the X + 2A1 and A + 2B2
states in the vicinity of a conical intersection [2]. The analysis of the photoionisation
dynamics reveals that the photoelectron is ejected as a superposition of even and odd partial
waves for transitions to both states, in line with the mixed angular momentum character of the
molecular orbitals from which the photoelectron is removed.
[1] S. Willitsch, U. Hollenstein, and F. Merkt, J. Chem. Phys. 120, 1761 (2004)
[2] H. Müller, H. Köppel, and L.S. Cederbaum, J. Chem. Phys. 101, 10263 (1994)
116
B2-16
Isomers of OCS2: IR Absorption Spectra of OSCS in Solid Argon
Wen-Jui Lo1, Hui-Fen Chen2, Po-Han Chou2, and Yuan-Pern Lee2, 3
1
Department of Nursing, Tzu Chi College of Technology
880, Sec. 2, Chien kuo Road, Hualien, Taiwan 970
2
Department of Chemistry, National Tsing Hua University
101, Sec. 2, Kuang Fu Road, Hsinchu, Taiwan 30013
3
Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan 106
The reaction of O atom with CS2 is important in the atmosphere, especially for the sulfur
cycle. Three product channels have been reported: (1a) O(3P) + CS2 → CS + SO, (1b) O(3P)
+ CS2 → OCS + S, and (1c) O(3P) + CS2 → CO + S2. Reaction (1a) is the major channel; it
proceeds via direct abstraction to form two unstable species. Small branching ratios of
Reactions (1b) and (1c) indicate that barriers for these reactions might be large and the adduct
OCS2 plays an important role. Froese and Goddard [1] performed theoretical calculations on
Reaction (1) and located five stable isomers of OCS2. To our knowledge, no spectral
information on any of the possible conformers of OCS2 has been reported.
Irradiation of an Ar matrix sample containing O3 and CS2 with a KrF excimer laser at
248 nm yields OSCS. New lines at 1402.1 (1404.7), 1056.2 (1052.7), and 622.3 cm-1 appear
after photolysis; numbers in parentheses correspond to species in a minor matrix site.
Secondary photolysis at 308 nm diminishes these lines and produces CO and CS2. These lines
are assigned to C=S stretching, O−S stretching, and S−C stretching modes of OSCS,
respectively, based on results of
34
S-isotopic experiments and theoretical calculations.
Theoretical calculations using density-functional theories (B3LYP/aug-cc-pVTZ) predict four
stable isomers of OCS2: O(CS2), SSCO, OSCS, and SOCS, listed in increasing order of
energy. According to calculations, OSCS is planar, with bond lengths of 1.51 Å (O−S), 1.63
Å (S−C), and 1.55 Å (C=S), and angles ∠OCS ≅ 111.9∘and ∠SCS ≅ 177.3∘; it is less
stable than SSCO and O(CS2) by ~102 and 154 kJ mol-1 and more stable than SOCS by ~26
kJ mol-1. Calculated vibrational wave numbers, IR intensities, 34S-isotopic shifts for OSCS fit
satisfactorily with our experimental results.
[1] R. D. J. Froese and J. D. Goddard, J. Chem. Phys. 98, 5566 (1993).
117
B2-17
Gas-Phase Reactions of Organic Radicals and Diradicals with Ions
Xu Zhang, Shuji Kato, Veronica M. Bierbaum, and G. Barney Ellison
Department of Chemistry and Biochemistry, University of Colorado
Boulder, CO 80309-0215, USA
Reactions of polyatomic organic radicals with gas phase ions have been studied. A
supersonic pyrolysis nozzle produced a clean and intense stream of hydrocarbon
radicals/diradicals which were studied with a flowing afterglow selected ion flow tube
(FA-SIFT) instrument. Reactions of a simple radical, allyl (CH2CHCH2), and a diradical,
ortho-benzyne (o-C6H4), with hydronium (H3O+) and hydroxide (HO-) ions were studied at
thermal energy (roughly 300 K).
CH2CHCH2 + H3O+
CH2CHCH2 + HO-
o-C6H4 + H3O+
→ C3H6+ + H2O
→ no product ions
→ C6H5+
+ H2O
o-C6H4 + HO- → C6H3- + H2O
The proton transfer reactions with H3O+ occur rapidly at nearly every collision (kII ~
10-9 cm3 s-1). An unexpected result has been obtained for o-C6H4 + HO-; the exothermic
proton abstraction is significantly slower than the collision rate by nearly an order of
magnitude (kII ~ 10-10 cm3 s-1). This has been rationalized by competing associative
detachment. No charged products have been observed for CH2CHCH2 + HO-, presumably
because of similar detachment pathways.
[1] X. Zhang, V. M. Bierbaum, G. B. Ellison, S. Kato, J. Chem. Phys. 120, 3531 (2004).
118
B2-18
H3+ Dissociative Recombination and the Cosmic-ray Ionisation Rate
towards ζ Persei
M. Larsson,1 B. J. McCall,2 A. J. Huneycutt,2 R. J. Saykally,2 T.R. Geballe,3 N. Djurić,4,* G. H.
Dunn,4 J. Semaniak,5 O. Novotny,5 A. Al-Khalili,5 A. Ehlerding,1 F. Hellberg,1 S. Kalhouri,1 A.
Neau,1 A. Paál,6 R. Thomas,1 and F. Österdahl6
1
Department of Physics, Stockholm University, SE-106 91 Stockholm, Sweden 2Department of Chemistry,
University of California, Berkeley, CA 94720, USA 3Gemini Observatory, 670 North Aóhoku Place, Hilo,
Hawaii 96720, USA 4JILA, University of Colorado and NIST, Boulder, CO 80309, USA 5Swietokrzyska
Akademy, 235 406 Kielce, Poland. 6Manne Siegbahn Laboratory (MSL), Stockholm University, S104 05
Stockholm, Sweden
The H3+ molecular ion plays a fundamental
role in interstellar chemistry, as it initiates a
network of chemical reactions that produce
many interstellar molecules. In dense clouds, the
H3+ abundance is understood using a simple
chemical model, from which observations of H3+
yield valuable estimates of cloud path length,
density, and temperature. On the other hand,
observations of diffuse clouds have suggested
that H3+ is considerably more abundant than
expected from chemical models. However,
diffuse cloud models have been hampered by
large uncertainties in the adopted values of three
key parameters: the cosmic-ray ionisation rate,
the electron fraction, and the rate of H3+
destruction by electrons. Here we report a direct
experimental measurement of the H3+
destruction rate under nearly interstellar
conditions [1]. Wee also report the observation
of H3+ in a diffuse cloud (towards ζ Persei) [1],
where the electron fraction is already known
from satellite measurements. Taken together,
these results remove two of three uncertainties in
the chemical models and suggest that the
cosmic-ray ionisation rate in diffuse clouds is
forty times faster than previously assumed.
The experiment was carried out in the ion
storage ring CRYRING at the Manne Siegbahn
Laboratory (MSL). Rotationally cold H3+
populating only the (J=1, K=1) and (J=1, K=0)
levels was produced by means of a supersonic
expansion ion source. In this source, a direct
current discharges creates a plasma in hydrogen
gas (at 2.5 atmospheres) supersonically
expanding into a vacuum through a 500 µm
pinhole nozzle [2]. The rotational temperature
was 20−60 K, based on measurements by cavity
ringdown laser absorption spectroscopy.
3 -1
ke (cm s )
The absolute cross section for dissociative
recombination of rotationally cold H3+ was
measured, and based on this measurement a
thermal rate coefficient was calculated. This
result is shown in Figure 1. The result is in very
good agreement with new theoretical result [3].
10
10
-7
-8
10
100
1000
Electron temperature (K)
Figure 1: Calculated thermal rate coefficient ke
for the dissociative recombination of rotationally
cold H3+ as a function of electron temperature,
based on CRYRING measurements.
We would like to thank the staff at MSL for
their help. This work was supported by the IHP
Programme of the EC under contracts
HPRN-CT-2000-00142
and
HMPT-CT-2001-00226, by the Miller Institue
for Basic Research in Science, and also in part
by
the
DOE
under
Contract
No.
DE-A102-95ER54293. V. Koukoouline and C.H.
Greene are acknowledged for communicating
data prior to publication and for valuable
discussions.
References:
[1] B.J. McCall et al., Nature 422, 500 (2003).
[2] B.J. McCall et al., Phys. Rev. A (submitted)
[3] V.Koukoouline and C.H. Greene,
Phys.Rev.Lett. 90, 133201 (2003).
119
B2-19
The Reaction Mechanism of O(1D) with Ethylene: the Product Yield
Measurements of OH, CH2CHO and H atom
T. Oguchi, T. Hattori and H. Matsui
Toyohashi University of Technology, Toyohashi, Japan
The reaction of O(1D) + C2H4 → products (1) has been investigated by laser-induced
fluorescence method (LIF) at room temperature. O(1D) is produced by pulsed laser photolysis
of N2O. OH and CH2CHO radicals are observed by using UV probe laser light, and H atom is
detected by using VUV laser light generated by tripling technique in Kr and Ar mixture. OH
and H yields per generated O(1D) are measured by comparing with O(1D) + H2 → OH + H (φ
~ 1) (2) reaction. CH2CHO yield is measured by comparing with O(3P) + C2H4 → CH2CHO +
H (φ ~ 0.42 1) (3), where, O(3P) is supplied by quenching O(1D) in a N2 buffer. The branching
fractions of OH, CH2CHO, and H formation channels are obtained as 0.10, 0.07, and 0.3,
respectively. Figure 1 shows the estimated reaction energy diagram of the title reaction from
ab initio calculrations.2,3 Fairly small fractions of OH and CH2CHO channels indicate that the
simple bond fission process after the O(1D) insertion into C-H bond is less than half of total
mechanism and CH3 + CHO or CO + CH4 channel via chemically excited CH3CHO is
supposed to be dominant. This result is consistent with the CH3 yield measurements of this
reaction.4
References
1) Koda et al., J. Phys. Chem. 95, 1241 (1991).
2) Fueno et al. Chem. Phys. Lett., 167, 291 (1990).
3) Abou-Zied et al., J. Chem. Phys., 109, 1293 (1998).
4) Miyoshi et al., private communication.
500
O (1D )＋C 2H 4
２A ')
（
C H 2 C H O + H
k J mol -1
400
2A "）
（
C H 2C H O + H
C H =C H 2O H ＋H
C H 2=C H O H ＋H
300
O H + C 2H ３
O (3P )＋C 2H 4
C H 3C O + H
200
2A '）
（
C H 3+C H O
ΔH,f0
/
C H 2C H 2O
CH3 + CO + H
100
0
-100
-200
H
O -H
C =C
H
CO + CH４
Ｈ
C H 3C H O
Fig. 1 Estimated reaction energy diagram of O(1D)+C2H4 reaction.
120
B2-20
Dissociative Recombination of Astrophysically Important Isoelectronic Ions
W. D. Geppert1, R. Thomas1, A. Ehlerding1, F. Hellberg1, F. Österdahl2, T. J. Millar3, J.
Semaniak4, M. af Ugglas5, N. Djuric6, M. Larsson1
1
Department of Physics, Alba Nova, Stockholm University, SE-106 91
Stockholm, Sweden
2
Department of Physics, Alba Nova, Royal Institute of Technology, SE-106 91
Stockholm, Sweden
3
Department of Physics, UMIST, PO Box 88, Manchester M60 1QD, UK
4
Institute of Physics, Świętokrzyska Academy, ul. Świętokrzyska 15, PL-25406, Kielce, Poland
5
Manne Siegbahn Laboratory, Frescativägen 24, SE-104 05 Stockholm, Sweden
6
JILA, University of Colorado 440 UCB Boulder, CO 80309-0440, USA
Branching ratios in the dissociative recombination reactions of the astrophysically relevant
pairs of isoelectronic ions DCO+ and N2H+ as well as DOCO+ (as substitute for HOCO+) and
N2OD+ have been measured using the CRYRING storage ring at the Manne Siegbahn
Laboratory at Stockholm University, Sweden. For DCO+, the channel leading to D and CO
was by far the most important one (branching ratio 0.88), only small contributions of the CD
+ O and OD + C product pathways (branching ratios 0.06 each) were recorded. In the case of
N2H+ the surprising result of a break-up of the N-N bond to N and NH (with a branching ratio
0.64) was found. In contrast to the behaviour of these two ions, branching ratios of DOCO+
and N2OD+ were more similar: In both cases, three-body break-ups and elimination of OD
were the dominating pathways [1].
Dissociative recombination of HCO+ (DCO+) can lead to CO in the excited a3Π state, which is
supposed to cause the so-called Cameron bands in the Red Rectangle [2]. By analysing the
kinetic energy release employing the imaging method and assuming a statistical distribution
into the product states, a branching of 40 ± 20 % into the mentioned state was obtained, which
strengthens the validity of this assumption.
For the dissociative recombination of N2H+, N2OD+ and DOCO+ also absolute reaction cross
sections were obtained in the collisional energy range between 0 and 1 eV, from which it was
possible to work out the thermal rates. In addition, we have tested the effect of the new
branching ratios on the chemical evolution models of large astrophysical reaction networks.
Calculations have been performed for a model dark cloud similar to TMC-1 assuming a
temperature of 10 K and a (H2) density of 104 cm-3 using a standard model [3]. Inclusion of the
new values led to an improvement of the congruence between predicted and observed
molecular abundance values in this cloud, especially for nitrogen-containing compounds.
[1] W.D. Geppert, R. Thomas, A. Ehlerding, Jacek Semaniak, Fabian Österdahl, Magnus af
Ugglas, Nada Djuric, András Paál and Mats Larsson, Faraday Disc. 117 (2004), in press.
[2] D. Strasser, J. Levin, H. B: Pedersen, O. Heber, A. Wolf, D. Schwalm, D. Zajfman, Phys.
Rev. A 65, 010702 (2001).
[3] M. Yan, A. Dalgarno, W. Klemperer, A.E.S. Miller, Mon. Not. R. Astron. Soc. 313, L17
(2000).
[4] A. Markwick, T. J. Millar, S. B, Charnley, S. B., Astrophys. J., 535, 256 (2000).
121
B2-21
Photoelectron Spectroscopy of Nitric Oxide Doped in Helium Droplets
Darcy S. Peterka1,2, Jeong Hyun Kim2, Chia C. Wang1,2,
Musahid Ahmed2 and Daniel M. Neumark1,2
1
Department of Chemistry, University of California, Berkeley, CA 94720, USA
2
Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA
The study of molecular structures and interactions doped in helium droplets is a
challenging topic today. Due to its superfluidity and the ability to host foreign species it
provides a gentle, universal, homogeneous, nearly perfect cryogenic matrix for scientific
studies.
The unique environment provided by helium droplets has demonstrated its
capability to be an excellent medium for spectroscopic purpose.
The electronically excited molecules and ionization dynamics in helium droplets remains
an unexplored field.
Our current research is centered on understanding ionization
phenomena in pure and doped helium nanodroplets. We report here our investigation of
multiphoton ionization of helium droplets doped with one or more NO molecules. The NO
chromophore is ionized by resonant multiphoton absorption via the excited A state (~226
nm), and the resulting photoelectron and mass spectra are measured as a function of
excitation wavelength. The purpose of this work is to compare the ion yield and
photoelectron spectra of NO inside a droplet to the well-known results for bare NO.
122
C1-01
Dynamics of HCCO and CH2 Radical Formation from the Reaction O(3P) +
C2H2 in Crossed Beams using Soft Electron Impact Ionization for Product
Detection
G. Capozza, F. Leonori, E. Segoloni, G. G. Volpi, and P. Casavecchia
Dipartimento di Chimica, Università di Perugia, 06123 Perugia, Italy
We have recently introduced, for the first time, the concept of "soft" electron-impact (EI)
ionization by tunable electrons (7-100 eV) for product detection in crossed molecular beams
(CMB) reactive scattering experiments with mass spectrometric detection [1]. Analogously to
when using "soft" photo-ionization (PI) by tunable VUV synchrotron radiation [2], by tuning
the electron energy below the threshold of the dissociative ionization of interfering species,
one can often eliminate background signal that would normally prohibit experiments using
classic, i.e., "hard" (with 60-200 eV electrons), EI ionization (the latter is plagued by the well
known problem of the "dissociative ionization", which leads to extensive fragmentation). Soft
EI ionization is crucial for disentangling the dynamics of complex polyatomic reactions. In
addition, because absolute EI ionization cross sections can be reliably estimated, branching
ratios can also be determined.
The first reaction to the investigation of we have applied this approach is O(3P) + C2H2, of
considerable importance in combustion chemistry. Two main pathways are energetically open
at thermal energies:
O(3P) + C2H2
→
→
HCCO + H
CH2 + CO
∆H00 = −19.5 kcal/mol
∆H00 = −47.1 kcal/mol
(1a)
(1b)
We have studied the reaction at two collision energies, Ec=9.5 kca/mol and Ec=13.1 kcal/mol
(the latter was obtained by crossing the two same reactant beams at 135° rather than at 90°,
which affords a higher angular and time-of-flight (TOF) resolution). This reaction was
previously studied in CMB at Ec= 6 kcal/mol [3] using 18O to be able to detect C18O in TOF
measurements. In our experiments, by using 17 eV electrons for product ionization we have
been able to detect CH2 radicals from channel 1b with nearly no background and, most
important, without contribution from interfering signals (arising from C2H2, HCCO, and N2
fragmentation). From product angular and TOF distributions in the lab, product angular and
translational energy distributions in the center-of-mass were derived for both channels 1a and
1b. The branching ratio was also derived [1] and found to be in agreement with the most
recent, accurate kinetic determinations. Information on the ionization threshold of HCCO
(ketenyl) with a well defined internal energy content was obtained by measuring its EI
efficiency curve down to 9 eV.
[1] - G. Capozza, E. Segoloni, F. Leonori, G. G. Volpi, and P. Casavecchia, J. Chem. Phys.
120, 4557 (2004); P. Casavecchia, G. Capozza, and E. Segoloni, in "Modern Trends in
Chemical Reaction Dynamics", Advanced Series in Physical Chemistry, Ed. by K. Liu
and X. Yang (World Scientific, Singapore, 2004), in press.
[2] - X. Yang, J. Lin, Y.T. Lee, D.A. Blank, A.G. Suits, A.M. Wodtke, Rev. Sci. Instrum. 68,
3317 (1997).
[3] - A.M. Schmoltner, P.M. Chu, and Y.T. Lee, J. Chem. Phys. 91, 5365 (1989).
123
C1-02
Towards the "Universal" Product Detection in Crossed Beam Reactive
Scattering Experiments using Soft Electron Impact Ionization:
Dynamics of Vynoxy, Acetyl, Methyl, Formyl, and Methylene Radicals and
Ketene Formation from the Reaction O(3P) + C2H4
G. Capozza, E. Segoloni, G. G. Volpi, and P. Casavecchia
Dipartimento di Chimica, Università di Perugia, 06123 Perugia, Italy
Our understanding of reaction dynamics has benefited greatly of the “universal” capability
of the Crossed Molecular Beams (CMB) scattering technique with Electron-Impact (EI) mass
spectrometric detection [1]. However, one of the main limitations of EI is known to reside in
the dissociative ionization - of reagents, products, and background gases. This can greatly
complicate, and even prohibit the identification of products, particularly for multiple channel
polyatomic reactions. To overcome this problem, we have very recently introduced, for the
first time, the soft EI ionization for product detection [2]. Rather than resorting to soft
photoionization (PI) with tunable VUV radiation from a synchrotron, we use EI ionization
with tunable (7-100 eV) electrons from a hot filament. This is an attractive alternative to the
use of PI by synchrotron radiation, and offers the bonus that branching ratios can be derived
since EI ionization cross sections are known or can be estimated.
Here we report on the investigation of the reaction O(3P)+C2H4, which plays a key role,
besides in the combustion of ethylene itself, in the overall mechanism for hydrocarbon
combustion. There are five exoergic channels:
∆H°0 = −13 kcal/mol
(2a)
O(3P) + C2H4 → H + CH2CHO
→ H + CH3CO
∆H°0 = −25 kcal/mol
(2b)
→ H2 + CH2CO
∆H°0= −85 kcal/mol
(2c)
→ CH3 + HCO
∆H°0 = −27 kcal/mol
(2d)
→ CH2 + HCHO
∆H°0 = −7 kcal/mol
(2e)
Since the pioneering work of Cvetanovic in the 1950s many research groups have
investigated this reaction, employing a variety of experimental techniques under
different conditions of pressure and temperature, identifying only some of the possible
products, which has given rise to uncertainties and controversy. By using "soft" EI
ionization, we have been able to unambiguously detect the following radical and
molecular products, CH2CHO, CH3CO, CH2CO, CH3, and CH2, corresponding to the
five reaction pathways (2a-e). From detailed angular and velocity distribution
measurements at m/e=42, 15, and 14 using different electron energies, and from
measurements of fragmentation patterns, we have characterized the reaction dynamics
of all five competing channels and determined the branching ratios. We believe that soft
EI ionization, making the so-called universal detection possible, represents a
cornerstone in the field and will contribute to establishing a closer link between the
kinetics and dynamics of elementary gas-phase chemical reactions.
[1] - P. Casavecchia, Rep. Prog. Phys. 63 (2000) 355, and references therein.
[2] - G. Capozza, E. Segoloni, F. Leonori, G. G. Volpi, P. Casavecchia, J. Chem. Phys. 120,
4557 (2004).
124
C1-03
Photodissociation of I2+ Studied by Velocity Map Imaging
Chen-Lin Liu, Hsu Chen Hsu, and Chi-Kung Ni
Institute of Atomic and Molecular Sciences, Academia Sinica, P. O. Box 23-166, Taipei,
Taiwan
I2+ ions in various vibrational states of the ground state X 2Π3/2 and X 2Π1/2 spin–orbit
components were generated by one photon ionization at 118.222 nm in a molecular beam.
These ions were further dissociated into I+ + I by 532nm photons. The speed and angular
distributions of I+ ions were measured by time resolved velocity map imaging. From the speed
distribution of I+ ions, the vibrational state distributions of I2+ ions in the ground state X 2Π3/2
and X 2Π1/2 spin–orbit components were identified. The angular distribution of I+ ions
suggests that there is one perpendicular type transition and one parallel type transition
corresponding to the 532 nm photon excitation of I2+ ions. However, the relative 532 nm
absorption probabilities of these two types of transitions change with the initial vibrational
states. The possible upper electronic states corresponding to the 532 nm excitation are
proposed.
125
C1-04
Dynamics of Reaction, Y(2D3/2, 5/2) + O2(X3Σ−g) → YO(A2Π) + O(3PJ),
Studied by Crossed Beam-chemiluminescence Technique
Tomohiko Higashiyama, Masayuki Ishida, and Kenji Honma
Department of Material Science, Himeji Institute of Technology, Hyogo, Japan
We have studied the reaction of gas-phase yittrium atom with oxygen,
Y(2D3/2,5/2) + O2(X3Σ−g) → YO(A2Π) + O(3PJ)
(1)
by using a crossed beam apparatus. The yittrium atomic beam was generated by laser
vaporization and cooled by a carrier gas issued from a pulsed valve. Pure O2 was issued
from another pulsed valve, and both beams are skimmed and crossed each other in a reaction
chamber. Collision energies studied here are from 17.3 to 52.0 kJ/mol.
Intense
chemiluminescence
was
observed
at
the
crossing
region.
The
chemiluminescence was consisted of YO(A2Π-X2Σ), YO(A'2∆-X2Σ), and YO(B2Σ-X2Σ)
transitions. The reasonably high resolution spectra were obtained for the YO(A2Π-X2Σ)
transition and were analyzed to determine rotational-vibrational state distributions of
YO(A2Π). The observed chemiluminescence spectra were well represented by the statistical
distribution of the product rotational states. The vibrational state distributions were also
almost statistical.
With a simple consideration of reactant-product state correlation, the
formation of a long-lived intermediate complex was suggested for the reaction mechanism.
126
C1-05
Molecular Beam Studies of the Dissociation and Isomerization
of Radical Isomers: The Influence of the Electronic Wavefunction in the
Dissociation Dynamics of Vinoxy Radicals
1
J. L. Miller,1 L. R. McCunn,1 M. J. Krisch,1 L. J. Butler,1 and J. Shu 2
The University of Chicago, Chicago, IL, U.S.A. L-Butler@uchicago.edu
2
Lawrence Berkeley National Laboratory, Berkeley, CA, U.S.A.
Photodissociation and reactive scattering experiments test the fundamental assumptions we
make in calculating and understanding the rates of chemical reactions via transition state theories:
the assumption of the separability of electronic and nuclear motion and the assumption of rapid
intramolecular vibrational energy redistribution. Much of our predictive ability for the
branching between chemical reaction pathways has relied on statistical transition state theories or,
in smaller systems, quantum scattering calculations on a single adiabatic potential energy surface.
The potential energy surface gives the energetic barriers to each chemical reaction and allows
prediction of the reaction rates. Yet the chemical reaction dynamics evolves on a single
potential energy surface only if the Born-Oppenheimer separation of nuclear and electronic
motion is valid. This poster and the one presented by L. R. McCunn at the conference describe
recent results using our new molecular beam scattering methodology to investigate the internal
energy dependence of the unimolecular dissociation and isomerization pathways of selected
radical isomers under collision-free conditions. While complementary work in other groups has
focused on the photodissociation pathways of radicals, this work probes the unimolecular
reactions of radical isomers at lower internal energies where the branching between competing
dissociation product channels can be a sensitive function of internal energy.
The specific results presented in this poster focus on the unimolecular dissociation channels
of the vinoxy radical. In the ground electronic state, vinoxy radicals may dissociate to H +
ketene or isomerize to acetyl radicals and dissociate to CH3 + CO. Prior work on this system by
Neumark and co-workers evidenced a 4:1 product branching favoring the H + ketene dissociation
channel upon exciting the vinoxy radical to the B state. Those workers concluded that the
reaction proceeds via internal conversion and modeled the product branching with conventional
RRKM theory that assumes the dynamics proceeds adiabatically on the ground electronic state.
However, in planar geometries the dissociating vinoxy radical must traverse a conical intersection
en route to H + ketene. Thus we undertook to measure the branching between these two
dissociation channels as a function of internal energy in the vinoxy radical, expecting to see some
reduction of the H + ketene product branching due to nonadiabatic recrossing of the transition
state. Using chloroacetaldehyde as a photolytic precursor, the experiments produce nascent
vinoxy radicals in the ground state with energies spanning the H + ketene and vinoxy→acetyl
isomerization barriers. The surprising results are presented in the poster.
127
C1-06
Mode- and State-selected Photodissociation of OCS+
by Time-sliced Velocity Mapping Image Technique
Chushuan Chang1, Chu-Yung Luo2, and Kopin Liu1,2
1
Department of Chemistry, National Taiwan University, Taipei 106, Taiwan
2 Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 106, Taiwan
~
Vibrationally state-selected photodissociatoin of the OCS+( B 2 Σ + ) molecular ion was
investigated by a novel time-sliced velocity mapping image technique[1], which elucidates
directly the dynamics of dissociation process without invoking the inverted-Abel
~
(2-dimension to 3-dimension) transformation. A mode- and state-selected OCS+( X 2Π1/ 2,3 / 2 )
ion was first prepared by a (2+1) resonance-enhanced multiphoton ionization (REMPI)
process via the intermediate F 1∆(Π1/2) Rydberg state of OCS in the 70500−72500 cm-1 region.
~
Predissociation of the vibronically selected level of the OCS+( B 2 Σ + ,(ν1, ν2, ν3)) state was
~
~
~
initiated by a B 2 Σ + ← X 2Π1/ 2,3 / 2 transition of the initially prepared OCS+( X 2Π1/ 2,3 / 2 ) from a
second laser. The predissociation product ion, S+, was then detected by the time-sliced
velocity mapping technique. Rotationally resolved image demonstrated the formation of the
S+(2Du) + CO(X1Σ+, ν, J) product channel, instead of the S+(4Su) + CO(X1Σ+) pathway as
previously suggested by Hubin-Frankskin et. al[2].
Preliminary analysis revealed a
dominant bimodal rotational distribution of the CO(X1Σ+ υ = 0) fragment, peaking around J
=10−20 and 46−54, respectively, and relatively minor excited CO(X1Σ+ υ = 1, 2).
[1] J. J. Lin, J. Zhou, W. Shiu, and K. Liu, Rev. Sci. Instrum. 74, 2495(2003)
[2] M.-J. Hubin-Frankskin, J. Delwich, P.-M. Guyon, M. Richard-Viard, M. Lavollee,
O. Dutuit, J.-M. Robbe, J.-P. Flament, Chem. Phys. 209, 143(1996)
*
Work supported by National Science Council of Taiwan under NSC92-2113-M-001-040
128
C1-07
Quasiclassical Trajectory Study of the 193 nm Photodissociation of
CF2CHCl
Emilio Martínez-Núñez and Saulo A. Vázquez
Departamento de Qímica Física, Universidade de Santiago de Compostela, Santiago de
Compostela, 15782, Spain
Quasiclassical trajectory calculations were performed to calculate product energy
distributions for the HF and HCl elimination reactions in the photodissociation of CF2CHCl at
193 nm. The trajectories were integrated “on the fly” by using density functional theory
(DFT). In particular, we used the BLYP functional with parameters adjusted to reproduce
high level ab initio data corresponding to the stationary points in the exit channels. The
trajectories are initiated at the relevant transition states, using a microcanonical, quasiclassical
normal-mode sampling. Comparison with the available experimental results is discussed.
129
C1-08
Reinvestigation of O(1D)+H2O Reaction: Examination of
the Contribution of Excited States
Yo Fujimura, Hisashi Tamada, Yoshiyuki Imai, Kazuya Mitsutani, and Okitsugu Kajimoto
Department of Chemistry, Graduate School of Science, Kyoto University, Kyoto, Japan
We have examined the contribution of the excited states in the O(1D)+H2O reaction by
measuring rovibrational state distribution of OH products up to the energetically accessible
highest vibrational level (v′=3) at the average collision energy of 42 kJ/mol. Influence of the
excited states originating in the five-fold degeneracy of O(1D) atom is one of current
important issues of the O(1D) reactions.
Recent high-level ab initio calculations for
O(1D)+H2 [1] and O(1D)+HCl [2] reactions show low entrance barrier less than 10 kJ/mol for
the first excited state, and experimental observations agree well to these calculated results [3].
However, little is known about the larger system such as the title reaction. Although the
influence of the excited states is expected to be most discernible in high vibrational levels of
the OH products due to the abstraction nature in the excited state surfaces of the O(1D)
reaction, the observed vibrational distribution smoothly decreases with the increase of the
vibrational quantum number and no clear evidence of the contribution of the excited state is
detected. We have estimated that the contribution of the excited states is at most 10% from a
surprisal analysis under the collision energy employed in this study.
[1] G. C. Schatz, A. Papaioannou, L. A. Pederson, L. B. Harding, T. Hollebeek, T.-S. Ho, and
H. Rabitz, J. Chem. Phys. 107, 2340 (1997).
[2] S. Nanbu, M. Aoyagi, H. Kamisaka, H. Nakamura, W. Bian, and K. Tanaka, J. Theor.
Compt. Chem. 1, 263 (2002).
[3] Y.-T. Hsu, J.-H. Wang and K. Liu, J. Chem. Phys. 107, 2351 (1997).
130
C1-09
Photodissociation Dynamics Investigated with a Pulsed Slit-jet and
Time-resolved Fourier-transform Spectroscopy
Mohammed Bahou1 and Yuan-Pern Lee1,2
1
Department of Chemistry, National Tsing Hua University, Hsinchu 30013, Taiwan
2
Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan
Among the photodissociation channels of vinylchloride CH2CHCl at 193nm there are two
competing pathways for HCl elimination, namely the three-center (α,α) and four-center (α, β)
molecular elimination. Because the transition states involved in each reaction path is distinct,
the internal energy distribution of resultant photofragments is expected to reflect these
differences [1-3]. Step-scan time-resolved Fourier-transform spectroscopy (TR-FTS) has
been demonstrated to be powerful in determining internal energy distributions of reaction
products as compared with other techniques. Following photodissociation of vinyl chloride
seeded in a He supersonic jet at 193 nm, rotationally resolved infrared emission of HCl(v) are
recorded to yield nascent rotational and vibrational distributions. Preliminary results show
that rotational distributions of HCl free from rotational quenching and nearly Boltzman-type
for v = 1−4; they are compared with previous experimental results determined with a flow
system [2], and recent classical trajectory calculations [4]. Observed rotational distributions
agree well with trajectory calculations; a major fraction of the low-J component observed
previously in a flow system is likely due to quenching. The implication in photodissociation
dynamics is discussed.
[1] Y.-P. Lee, Ann. Rev. Phys. Chem. 54, 215 (2003).
[2] S.-R. Lin, S.-C. Lin, Y.-C. Lee, Y.-C. Chou, I-C. Chen, and Y.-P. Lee, J. Chem. Phys. 114,
160 (2001).
[3] S.-R. Lin, S.-C. Lin, Y.-C. Lee, Y.-C. Chou, I-C. Chen, and Y.-P. Lee, J. Chem. Phys.
114, 7396 (2001).
[4] E. Martínez-Núñez, A. Fernández-Ramos, S. A. Vázquez, F. J. Aoiz, and L. Bañares, J.
Phys. Chem. A107, 7611 (2003).
131
C1-10
Ab Initio Studies for Dissociation Pathway
and Isomerization of Crotonaldehyde
Sheng-Jui Lee and I-Chia Chen
Department of Chemistry, National Tsing Hua University, Hsinchu, Taiwan 300
Dissociation and isomerization reactions of singlet and triplet crotonaldehyde are
investigated using ab initio calculations.
Geometries and frequencies of intermediates,
transition states, and fragments are optimized at level B3LYP/6-311++G(d,p); accurate
energetics for some optimized geometries are obtained at CCSD(T)/6-311G(d,p).
transition states of all channels are checked by IRC method.
The
Up to five dissociation
pathways are investigated: H atom elimination, HCO elimination, CH3 elimination, CO
elimination, and H2CO elimination and four isomerization processes are found:
1,3-Butadienol, 3-Butenal, Ethylketene, and CH3CHCH2CO.
On the singlet surface,
crotonaldehyde can undergo isomerization to 3-butenal directly or to 1,3-butadienol first then
converted to 3-butenal via a two-step process. Dissociation to H2CO + propyne and CO +
propene is correlated to the ground electronic surface and via an exit barrier. In addition,
isomer ethylketene can also dissociate to form CO + propene. On triplet surface, four
optimized structures of T 3(n-π*) and two of T 3(π-π*) with a twisted geometry are obtained.
On T1 3(π-π*) elimination to CH3 with a barrier and isomerization to ethylketene are found.
On T2 3(n-π*) H elimination channel and fragmentation to HCO with an exit barrier and
isomerization to CH3CHCH2CO first then dissociation to CO + triplet propene are found.
Isomers 1,3-Butadienol and 3-Butenal can undergo dissociation to form fragments allyl
radical + HCO.
132
C1-11
The Use of Ultrafast Photodissociation as a Probe for Studies of Electronic
Energy Transfer Dynamics
Jr-Wei Ho, Chia-Ming Yang, Ta-Jen Lai and Po-Yuan Cheng*
Department of Chemistry, National Tsing Hua University, Hsinchu, Taiwan
Electronic energy transfer (EET) is one of the most important elementary steps in
chemistry and biology. Conventional methods used in studies of EET usually involve the use
of fluorescence as a probe. Here, we have employed a different approach in which ultrafast
dissociation occurring in model systems was used as a probe to investigate the EET dynamics.
In this study a series of compounds, Ph-(CH2)n-I n=0-2, are excited by femtosecond (fs) laser
pulses at 200 nm to one of their high-lying (π,π*) states that is largely localized in the phenyl
ring region. The systems then evolve to cross to an energy-accepting (n,σ*) state with purely
repulsive characteristics localized along the C-I bond, leading to an ultrafast elimination of
the iodine atom. By monitoring the formation of free iodine atoms in real time, the EET
dynamics between the initially excited (π,π*) and the C-I(n,σ*) states in these three
compounds have been revealed.
133
C1-12
The Role of Radical-Molecule Complexes
in the Recombination Kinetics of Benzyl Radicals
Kawon Oum, Kentaro Sekiguchi and Klaus Luther
Institut für Physikalische Chemie, Universität Göttingen,
Tammannstr. 6, D-37077 Göttingen, Germany
Radical combination reactions are usually considered to proceed by the dynamical interplay
of the interactions between the radical reagents (R+R) and collisional energy transfer of their
adduct with the bas gas (R2* + M). This leads to the well known pressure dependence at low
densities and a limiting value “k∞ET” – independent of the nature and pressure of the gas – at
sufficient high gas densities. A dynamically distinctly different mechanism, involving
radical-bathgas complexes RM as one or both reagents, was identified long time ago in atom
plus atom recombination, but it was thought that it would only play a role in small, diatomic
systems if usual weak interactions RM of the van der Waals type are involved. However
recently we found experimental evidence in extended high pressure studies which point at the
presence of the radical-complex mechanism already for larger radicals of up to four atoms
(CCl3)[1].
We now report extended studies on the pressure and temperature dependence of the benzyl
recombinations kinetic in various bath gases (CO2, Ar, N2, Xe, He, CF3H). Time resolved UV
absorption techniques were used to monitor kinetics over a wide range of pressures
(1–1000 bar) at temperatures of 250–400 K in an optical high pressure and high temperature
flow cell. Benzyl radicals (PhCH2) were produced from reactions of toluene with Cl following
excimer laser photolysis of Cl2 at 308 nm: Cl2 + hν → 2 Cl; Cl + PhCH3 → PhCH2 + HCl.
We chose benzyl as an example of a large organic radical. Its recombination reaches the
pressure independent rate constant k∞ET already in the range of 10 mbar. However following
two decades of pressure independent behaviour we observe a surprising new increase of the
rate constants with density, starting at pressures of several bar[2]. At very high densities a
final decrease of the rate constants due to limitations by diffusion was observed as expected.
The experimental dependence of the unusual increase of reaction rates on the choice of
bathgases M and the temperature indicates very strongly that we observe the signature of RM
complex dynamics in benzyl recombination under conditions when it starts to govern the
overall kinetics. Detailed evidence will be presented and consequences will be discussed.
[1] K. Oum, K. Luther and J. Troe, J. Phys. Chem. A 108, 2690 (2004).
[2] K. Oum, K. Sekiguchi, K. Luther and J. Troe, Phys. Chem. Chem. Phys. 5, 2931 (2003).
134
C1-13
Reactions of •OH and H• with Aliphatic Alcohols:
A Pulse Radiolysis Study
M. S. Alam1,2,3, B. S. M. Rao2 and E. Janata1
1
Hahn-Meitner-Institut Berlin GmbH, Bereich Solarenergieforschung Glienicker Str. 100,
14109 Berlin, Germany
2
National Centre for Free Radical Research, Department of Chemistry University of Pune,
Pune-411007, India
3
Department of Chemistry, National Tsing Hua University, Hsinchu 30013, Taiwan
The study of reactions of hydroxyl radicals or hydrogen atoms with various alcohols is
quite common in pulse radiolysis. The alcohols are used as a scavenger in order to simplify
the redox system. Or, the reaction of the subsequently formed alcohol radicals with a variety
of substrates is investigated. The rate constants for the reactions of hydroxyl radicals or of
hydrogen atoms with various alcohols were earlier determined by interpreting competition
reactions [1], or by following the decay of the hydrogen atom using EPR techniques [2].
Here, we present the evaluation of rate constants based on measurements of the
optical absorption in the UV-range [3,4] of the respective alcohol radicals. They are generated
in aqueous solutions either at pH1 and purged with argon or at natural pH and saturated with
nitrous oxide and containing various primary, secondary, or tertiary alcohols. The absorption
of alcohol radicals generated from secondary and tertiary alcohols differ depending on the pH
value, unlike that of primary alcohols. The relevant reaction mechanisms at natural pH and at
pH1 are discussed.
[1] P. Neta, G. R. Holden, R. H. Schuler, J. Phys. Chem. 75, 449, 1971.
[2] S. P. Mezyk, D. M. Bartels, J. Phys. Chem. A. 101, 1329, 1997.
[3] M. S. Alam, B. S. M. Rao, E. Janata. Phys. Chem. Chem. Phys. 3, 2622, 2001.
[4] M. S. Alam, B. S. M. Rao, E. Janata. Radiat. Phys. Chem. 67, 723, 2003.
135
C1-14
Substituent Effect on Structure and Bonding of Bertrand Diradical
(X2P)2(BY)2
Mu-Jeng Cheng and San-Yan Chu
Department of Chemistry, National Tsing Hua University, Hsinchu 30013,
Theoretical study of a series of X2B2P2H4 and H2B2P2Y4 (X, Y= F, Cl, CH3, H, SiH3), the
Bertrand type diradical, shows that the stronger the σ-acceptor substituent for X or Y, the
smaller the inversion barrier Ea, the energy gap between the long-bond isomer (1) and the
short-bond isomer (2). The σ-acceptor substituent also increases the ∆ES-T, the energy
splitting between the singlet and triplet state of the long-bond isomers. Thus it reduces the
diradical character for the long-bond isomer from the CASSCF wavefunction analysis. The
replacement of boron with aluminum atom in H2B2P2H4 will lower the symmetry of the
long-bond isomer from D2h to C2h with a dramatic increase in diradical charcater. This
phenomenon can be explained by the weakening in the through-space π-bond interaction from
B-B to Al-Al.
X
B
Y
P
Y
P
Y
B
1
Y
Y
P
P
1
Y
Y
B
Y
X
B
2
X
X
136
2
2
C1-15
Characterisation of the CCl2 Ã State
Joseph Guss and Scott Kable
University of Sydney
We have recorded the laser induced fluorescence spectrum of A-X transition of jet-cooled
CCl2 from 18,000 cm-1 to 24,000 cm-1. Dispersed fluorescence (DF) spectra from over 100
single vibronic levels have allowed us to make secure rotational, vibrational and isotopic
assignments of the emitting state. The spectroscopy of the A-X transition can be understood
by considering three different regions:
Region 1 (up to ~20,300 cm-1): Assignments in this region, in terms of vibrational
quanta, are straightforward. The relative peak intensities (Franck-Condon factors) in the DF
spectra confirm these assignments. Region 1 is essentially the limit of previous assignments.
Region 2 (from ~20,300 cm-1 to ~22,500 cm-1) has a similar appearance to Region 1;
however, the DF spectra are now not well modeled by a single set of FCFs. This suggests
Fermi resonance between different vibrational levels.
The near resonance between two
quanta of bend and one quantum of symmetric stretch allows coupling of vibrational levels.
The extent of mixing becomes quickly complete such that a label in terms of bending and
stretching quanta is meaningless.
Region 3 (from ~22,500 cm-1 to ~24,000 cm-1) is characterised by a markedly different
rotational structure. High resolution DF spectroscopy allows us to uniquely identify the K
state from which emission occurs. In Region 3 we almost exclusively observe K = 0 lines
(unlike Regions 1 and 2 where all vibrational bands comprised several distinct K sub-bands).
In this region we believe the energy is above the Renner-Teller intersection with the ground
state.
~
We have modeled the A state potential energy surface using the “ab initio potential
morphing” technique of Meuwly and Hutson. Briefly, ab initio calculations are undertaken
at a level of theory sufficient to produce a surface with a qualitatively correct shape. This
surface is then “morphed” with a scaling function that bends and stretches the ab initio
surface to fit experimental observables, in this case, energy levels. The derived PES surface
not only matched the observed energies, but explains the origin of the three Regions in the
spectrum.
137
C1-16
Assessment of Training Effects on Levels of Serum Total Anti-oxidative
Activity in Matured Rats using Luminol-dependent Chemiluminescence
Takashi Kumae1 and Hatsuko Arakawa2
1
National Institute of Health and Nutrition, Tokyo, Japan
2
National Institute of Public Health, Wako, Japan
There are many papers dealing with reactive oxygen species generated In Vivo during
physical activities. To estimate a balance between oxidative radicals and anti-oxidative
systems in a living body, we developed a simple measurement method of total anti-oxidative
activity (TOA) in biological samples using luminol-dependent chemiluminescence [1]. We
divided rats into following two groups; one group of rats started training at 11 weeks old
(Group A) and another group started at 17 weeks old (Group B). Each group was divided into
4 sub-groups: 1) forced training group; exercised on a treadmill, 2) voluntary training group;
housed separately with running wheel, 3) control of voluntary training group; housed
separately without running wheel, and 4) control group; housed under sedentary condition.
After 6- or 12-week training, the rats were anesthetized, and bloods were collected from
abdominal aorta. To measure serum TOA, we used stable peroxide (SuperSignal ELISA Piko
Chemiluminescent Substrate (Pierce)) and horseradish peroxidase as a radical source. A
parallel luminometer (Alpha-Basic 47, Tokken) was used to measure the chemiluminescence
[2]. Serum vitamin C, non-protein glutathione, glutathione reductase activity, glutathione
peroxidase activity, and thiobarbitric acid reactive materials (TBAR) were measured and 20
items of general serologic tests were achieved. According to aging, vitamin C levels in the
control groups were significantly decreased. In Group B, the forced and voluntary training
groups showed significantly increased levels of TAO along with decreased levels of TBAR
than the levels in the control group after 12-week training. These results suggest that TAO is
useful to evaluate the training effects on the oxidative and anti-oxidative balance.
[1] T. Kumae, K. Machida,S. Nakaji, and K. Sugawara, J Phys. Fit. Nutr. Immunol. 13,
227-229 (2004).
[2] T. Kumae and H. Arakawa, Luminescence 18, 61-66 (2003).
138
C1-17
High Resolution Spectroscopy and Reaction Dynamics of Free Radicals
Feng Dong, Erin Whitney, Alex Zolot, Mike Deskevich, and David J. Nesbitt
JILA, University of Colorado and National Institute of Standards and Technology, and
Department of Chemistry and Biochemistry, University of Colorado, Boulder, Colorado
80309-0440, U.S.A.
The combination of i) shot noise limited (< 10-6/Hz1/2) direct absorption IR laser
spectroscopy with ii) supersonic slit discharge expansions provides a powerful window into
detailed study of highly reactive free radicals in the gas phase at low temperatures. First of all,
we will present recent results on high resolution rovibrational spectropscopy of organic free
radicals such as cyclopropyl, which has been detected for the first time in the gas phase by
direct absorption in the CH stretch region. Of special interest is the presence of quantum
mechanical tunneling between the two non-planar conformations of the lone CH radical
group, which is easily resolved in these studies and provides direct information on barrier
heights to isomerization between the two conformers.
A second topic will be the use of direct IR laser absorption methods to probe quantum
state-resolved dynamics in crossed molecule beams. This method has been used to probe
several prototypic hydrogen abstraction reaction systems, from atom + diatom, where direct
comparison with theory can be made, to atom + polyatom, where the dynamics can in
principle be far more complicated. For the specific test case of F + ethane, product state
distrubutions and Doppler profiles reveal a remarkably strong correlation between i) recoil
velocies of the nascent HF fragment and ii) Eavailable for the co-product. The analysis
indicates ”impulsive mode” funneling of the reaction exothermicity into rotation of the ethyl
radical, and suggests that the essential reaction dynamics for many exothermic atom +
polyatom systems can be understood from extensions of the Polanyi rules.
139
C2-01
FTMW and FTMW-MMW Double Resonance
Spectroscopy of the CH3OO Radical
Kaoru Katoh1), Yoshihiro Sumiyoshi1), Yasuki Endo1), and Eizi Hirota2)
1) Department of Basic Science, Graduate School of Arts and Sciences,
The University of Tokyo, Komaba, Meguro-ku, Tokyo 153-8902, Japan
2) The Graduate University for Advanced Studies, Hayama, Kanagawa 240-0193, Japan
RO2·(R = CH3, C2H5, etc.) radicals play very important roles in atmospheric and
combustion chemistry. However, laser induced fluorescence spectroscopy cannot be applied
to detect these radicals since the RO2· radicals have no fluorescent states, and thus only
limited spectroscopic data are available for these radicals. In the present study, pure rotational
transitions of CH3OO with resolved spin splittings and hyperfine splittings due to the H nuclei
have been observed by Fourier-transform microwave (FTMW) spectroscopy and
FTMW-millimeter wave (MMW) double resonance spectroscopy.
The 101 – 000 transitions in the 21 GHz region have been observed by FTMW
spectroscopy, and the 202 – 101 transitions in the 42 GHz region have been observed by
applying FTMW-MMW double resonance spectroscopy, where the 101 – 000 transitions are
monitored by a FTMW spectrometer. The radical was produced in a supersonic jet by a
pulsed electric discharge of a mixture gas of CH3COCH3 and O2 diluted to 0.3% with Ar. The
discharge voltage was about 1.5 kV.
The a-type transitions, 101 – 000 and
202 – 101 in both the A and E states with
fine and hyperfine structure, have been
simultaneously fit with the experimental
accuracy to a Hamiltonian formulated
by the Rho axis method (RAM)[1]. Fig.1
shows the rotational energy level
structure
determined
by
the
least-squares analysis. The potential
barrier V3 is determined to be 343 cm-1,
which is higher than that of an ab initio
calculation,
330
cm-1,
at
the
RCCSD(T)/cc–pVTZ level of theory. It
was found that the 202 and 110 states are
very close, and a strong interaction
occurs between the states with J = 3/2.
To clarify the interaction, observations
of the b-type transitions, 110 – 101 and
111 – 000, for the A and E states are in
progress.
[1] J. T. Hougen, I. Kleiner, and M. Godefroid, J. Mol. Spectrosc. 163, 559 (1994)
140
C2-02
Geometric Phase and the Hydrogen-Exchange Reaction
Juan Carlos Juanes-Marcos and Stuart C. Althorpe
Department of Chemistry, University of Exeter
Exeter, EX4 4QD, UK
The Hydrogen-Exchange reaction is the simplest reaction that has a conical intersection, and
this has sparked a lively debate as to whether the dynamics is influenced by Geometric Phase
(GP) effects. We have recently performed the first time-dependent wave packet calculations
to include the GP vector potential [1], in order to predict how the GP influences the reaction
dynamics, and the (experimentally measurable) cross sections. Overall, our results reproduce
recent predictions made by Kendrick [2], which are that the GP effect causes changes in the
fixed-J opacity functions, but that these changes cancel upon summing over partial waves in
the cross sections. We find [3] that most of the wave packet does not encircle the conical
intersection. However, we also find that, at higher total energies (typically >1.8 eV), there are
significant shifts produced by the GP in the oscillatory patterns that are present in some of
the state-to-state differential cross sections. We will discuss recent work aimed at uncovering
the origin of these patterns, which may provide a means of probing experimentally the onset
of GP effects in the hydrogen-exchange reaction.
[1] C.A. Mead, D.G. Truhlar, J. Chem. Phys. 70, 2284 (1979).
[2] B.K. Kendrick, J. Phys. Chem. A 107, 6739 (2003).
[3] J.C. Juanes-Marcos, S.C. Althorpe, Chem. Phys. Lett. 381, 743 (2003).
141
C2-03
~1
Polarization Quantum Beat Spectroscopy of HCF( A A′′ ): 19F and 1H
Hyperfine Structure, Zeeman Effect, and Singlet-triplet Interactions
Haiyan Fan,1 Ionela Ionescu,1 Chris Annesley,1 Ju Xin,2 and Scott A. Reid1
1
2
Department of Chemistry, Marquette University, Milwaukee, WI 53201
Department of Physics and Engineering Technologies, Bloomsburg University, Bloomsburg,
PA 17815
To investigate the 19F and 1H nuclear hyperfine structure and Zeeman effect in the
simplest singlet carbene, HCF, we recorded quantum beat spectra (QBS) of the pure bending
~
~
levels (0,υ2′,0) and combination states (1,υ2′,0) and (0,υ2′,1) in the HCF A1 A ′′ ←X1 A ′
system.
The spectra were
measured under jet–cooled
20
conditions using a pulsed
15
zero-field
and
application
of
under
a
weak
magnetic field (< 30 G).
Analysis yielded the 19F and
1
H
nuclear
spin-rotation
constants (Caa) and weak
field
gaa
Lande
factors.
Consistent with theoretical
expectations,
a
Fluorescence intensity
discharge source, both at
10
5
0
-5
-10
-15
linear
correlation of Caa and gaa is
-20
0
1
observed for the majority of
vibrational
levels,
from
which the hyperfine constants
19
1
for the F and H nuclei were
determined.
We
2
3
4
5
6
Time in µs
Fig. 1. Fluorescence transients obtained following
excitation of the rR0(0) transition in the (0,1,1) level of
~1
HCF( A A ′′ ), for parallel and perpendicular laser-detection
polarizations.
will
highlight the utility of polarization QBS for the study of singlet-singlet (i.e., Renner-Teller)
and singlet-triplet interactions in this system.
142
C2-04
Two-color Resonant Four-wave Mixing Spectroscopy of Highly
Predissociated Levels in the Ã2A1 State of CH3S
Ching-Ping Liu1, Scott A. Reid2 and Yuan-Pern Lee1, 3
1
Department of Chemistry, National Tsing Hua University, Hsinchu, Taiwan 30013
2
3
Department of Chemistry, Marquette University, Milwaukee, WI 53201
Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan 106
We report a two-color resonant four-wave mixing study of highly predissociated levels in the
first excited electronic state of thiomethoxy radical, CH3S. The spectra were measured
under jet-cooled conditions following 248 nm laser photolysis of dimethyl disulfide, in a
3
hole-burning geometry where the probe laser excited specific rotational lines in the 30 band.
The
spectral
simplication
afforded by the two-color method
1 4
23
allowed accurate determination
band
positions
and
homogeneous linewidths, which
are
reported
for
the
C-S
n
stretching states 3 (n=0-7) and
1 n
combination states 1 3
1 n
Γ=4.6(2)
1
Relative intensity
of
(n=0-2),
1 1 n
2 3 (n=3-6), and 1 2 3 (n=0,1).
The spectra show pronounced
mode
specificity,
as
29145
isoenergetic levels often varies
29155
29160
-1
the
homogeneous linewidth of nearly
29150
Wavenumber (cm )
Figure 1. Two-color resonant four wave mixing spectrum
of the 2134 level (open circles) and the results of a fit (line)
which yielded a homogeneous linewidth of 4.6(2) cm-1.
by 1-2 orders of magnitude, with
υ3 a clear promoting mode for dissociation. The derived à state vibrational frequencies ω1′,
ω2′, and ω3′ are in excellent agreement with ab initio predictions.
143
C2-05
Exploring the Potential Energy Surfaces of C3
K. Ahmed, G. G. Balint-Kurti and C. M .Western
School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS UK
~
~
The spectroscopy of the A1Π u − X 1Σ +g transition in the C3 radical has a remarkably
long history, dating back to 1881 when the ultraviolet emission was first seen in the spectra of
comets. The system is very complicated and, despite many spectroscopic studies, the basic
analysis was only completed in 1995 by Izuha and Yamanouchi[1] when the asymmetric
stretch, ν3, in the excited state was determined. This shows a double minimum potential in the
excited state, and the analysis is further complicated by a strong Renner-Teller interaction in
the excited state and a very low (63 cm–1) bending frequency in the ground state.
In this poster we present a new determination of the potential energy surfaces for the
ground and first excited states, starting from a
surface obtained from high level ab initio
calculations and then fitting the most important
Ab initio Symmetric Stretch Potential
/ cm–1
80000
parameters to experimental data. It is clear from
70000
the ab ibitio calculations that much of the
60000
complications in the excited state arise from
−
u
crossings with a pair of states ( Σ and ∆ u )
~
4500 cm–1 above the A state origin and an
1
1
1
50000
40000
additional crossing with a 1Πu state at 6500 cm–1.
30000
We present a fit of the ground state potential up
20000
to 7500 cm–1 which reproduces 85 observed
10000
Πg
1 – 1
Σ u , ∆u
A Πu
1
–1
levels to 5 cm
and a fit to the excited state
below the first crossing which reproduces 39
observed levels to 5 cm–1.
1 +
0
1.05 1.15 1.25 1.35 1.45 1.55
r 1 =r 2 / Å
[1] M. Izuha and K. Yamanouchi, Chem. Phys. Lett. 242, 435 (1995)
144
X Σg
C2-06
~
Perturbations in the A 1Πu, 000 Level of C3
Guiqiu Zhang,1,2 Kan-Sen Chen,1 Anthony J. Merer,3 Yen-Chu Hsu,1,4 Wei-Jan Chen,1,5
Shaji Sadasivan,1 Yean-An Liao,1 and A. H. Kung1
1
Institute of Atomic and Molecular Sciences, Academia Sinica, P. O. Box 23-166, Taipei 106,
Taiwan, R. O. C.
2
Dept. of Chemistry, Shandong Normal Univ., Jinan 250014, People’s Republic of China
3
Dept. of Chemistry, University of British Columbia, Vancouver, B. C., Canada V6T 1Z1
4
Department of Chemistry, National Taiwan University, Taipei, Taiwan, R. O. C.
5
Department of Physics, National Central University, Chung-Li 32054, Taiwan.
Rotational analyses have been carried out for the (0,0), 110 , and 111 bands of the
~
~
A1 Π u − X 1Σ +g system of C3, from high resolution (ring laser) spectra taken under supersonic
jet-cooled conditions. Two different measurements have been taken for each band, with
time gatings of 20-150 ns and 800−2300 ns. At short time delays the spectra are similar to
those recorded by Gausset et al. [1], and by many other workers [2], but at long time delays a
number of new lines appear in the (0,0) and 110 bands, some of which have also been
observed by McCall et al. [3] Analysis shows that there are two long-lived states perturbing
~
~
the A1 Π u , 000 level at low J values. One of these lies about 1.5 cm−1 above the A , 000
~
level and appears to be part of a case (b) triplet state; its B value is similar to that of the A ,
000 level. The other appears to be a P=1 level, which is almost degenerate with the 000
level for low rotational quantum numbers, but has a much lower B value such that it drops
rapidly below it with increasing rotation; it has a surprisingly large P-type doubling.
Vibrational assignments of the perturbing states have not yet been possible.
Our new spectra confirm the revised rotational assignment of the R(0) line of the
~1
~
A Π u − X 1Σ +g , (0,0) band given by McCall et al. [3] This new assignment is consistent
with astrophysical spectra of C3 recorded in absorption by Maier et al. [4] towards various
stars, which indicate the presence of C3 in the interstellar medium.
[1] L. Gausset, G. Herzberg, A. Lagerqvist and B. Rosen, Astrophys. J. 142, 45(1965).
[2] (a). A. J. Merer, Can. J. Phys. 45, 4103 (1967); (b). W.J. Balfour, J. Cao, C.V.V. Prasad
and C.X.W. Qian, J. Chem. Phys. 101, 10343 (1994); (c). J. Baker, S. K. Bramble and P. A.
Hamilton, J. Mol. Spectrosc. 183, 6 (1997).
[3] B. J. McCall, R. N. Casaes, M. Ádámkovics and R. J. Saykally, Chem. Phys. Lett. 374,
583 (2003).
[4] J. P. Maier, N. M. Lakin, G. A. H. Walker and D. A. Bohlender, Astrophys. J. 553, 267
(2001).
145
C2-07
Partial Quenching of Orbital Angular Momentum
in the OH-Acetylene Complex
Mark D. Marshall,1 Margaret E. Greenslade,2 James B. Davey,2 and Marsha I. Lester2
1
2
Department of Chemistry, Amherst College, Amherst, MA 01002-5000 USA
Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104-6323 USA
The entrance channel leading to the addition reaction between the hydroxyl radical
and acetylene has been examined by spectroscopic characterization of the OH-acetylene
reactant complex. Infrared action spectra have been recorded in the OH overtone [1] and
asymmetric CH stretch regions, with a UV probe laser detecting the OH fragments produced
upon vibrational predissociation of the complex. Analysis of the rotationally resolved OH
overtone band (a-type) at 6885.5 cm-1 yields the (B+C)/2 rotational constant and confirms the
T-shaped, π-hydrogen bonded structure predicted by ab initio theory. The asymmetric CH
stretch spectrum centered at 3278.6 cm-1 consists of seven peaks of various intensities and
widths.
This spectrum is very different from those previously reported for similar
HF/HCl-acetylene complexes. A model has been developed to examine the origin of this
unexpected result, namely partial quenching of the OH orbital angular momentum in the
complex.[2] The significant splitting of the OH monomer orbital degeneracy into 2A' and
2
A'' electronic states in the complex is shown to be responsible for the quenching, a process
that must occur as the system evolves from weakly interacting partners to the addition product.
The model has been successfully applied to the analysis of the observed infrared bands of the
OH-acetylene complex, and allows the determination of the A rotational constant and
difference potential from the b-type, CH stretching band. In addition, the stability of the
complex is deduced from the OH product rotational state distributions. Results obtained in
both spectral regions are consistent with D0 ≤ 950 cm-1.
[1] J. B. Davey, M. E. Greenslade, M. D. Marshall, M. I. Lester, and M. D. Wheeler, J. Chem.
Phys., in press (2004).
[2] M. D. Marshall and M. I. Lester, J. Chem. Phys., submitted for publication (2004).
146
C2-08
Infrared Spectroscopy of Large-sized Protonated Water Cluster Cations:
Development of the 3-Dimensional Hydrogen Bond Network with Cluster
Size
Asuka Fujii, Mitsuhiko Miyazaki, Takayuki Ebata, and Naohiko Mikami
Department of Chemistry, Graduate School of Science,
Tohoku University, Sendai 980-8578, Japan
Development of hydrogen bond network with cluster size has been one of the most
attractive subjects in molecular cluster chemistry. Recently infrared (IR) spectroscopy has
been applied to molecular clusters produced in a molecular beam, and cluster structure
determination can be carried out with a help of ab initio calculations. In such studies, however,
cluster sizes have been limited to less than 10 molecules, and only very early stages of
hydrogen bond network development have been observed.1
In this paper, we present IR spectra of size-selected protonated water cluster cations,
+
H (H2O)n, from n=4 to n=27 in the OH stretching vibrational region.2 Both of
hydrogenbonded and free OH stretch bands smoothly change their features with increase of
the cluster size, reflecting the development of the hydrogen bond network among the water
molecules. Detailed analysis of the spectra indicates that the radial chain structures with the
H3O+ or H5O2+ core in the small sizes grow into the 2-dimensional hydrogen bond net
structures at n=7-10, and then the 3-dimensional cage structures become predominant in n=21,
which is a well-known magic number in mass spectra of H+(H2O)n. This is the first
experimental characterization of the structures of large-sized clusters involving more than 10
water molecules. The predominance of the 3-dimensional cage structures in n>20 is consistent
with the previous ab initio prediction of the dodecahedral cage structures for n=21.
+
spectra and structure of [Benzene-(H2O)n] cluster cations (n=1-23) will also be discussed.
3
IR
4, 5
References
1. J. -C. Jiang, Y. -S. Wang, H. -C. Chang, S. H. Lin, Y. T. Lee, G. Niedner-Schatteberg,
and H. -C. Chang, J. Am. Chem. Soc. 122, 1398 (2000).
5. M. Miyazaki, A. Fujii, T. Ebata, and N. Mikami, Science in prerss.
3. A. Khan, Chem. Phys. Lett. 319, 440 (2000).
4. M. Miyazaki, A. Fujii, T. Ebata, and N. Mikami, Chem. Phys. Lettt. 349, 431 (2001).
5. M. Miyazaki, A. Fujii, T. Ebata, and N. Mikami, Phys. Chem. Chem. Phys. 5, 1137 (2003).
147
C2-09
Electronically-excited Singlet States of LiH
Wei-Tzou Luh
Department of Chemistry, National Chung Hsing University
250 Kuo-Kuang Road, Taichung 402, Taiwan
Electronically-excited singlet states of isotopic lithium hydrides lying in the range
of 5.8-6.4 eV are investigated via a pulsed optical-optical double resonance spectroscopic
technique. For the D 1Σ+ state, observed OODR line shapes for some vibrational levels are of
asymmetric, Fano-type profile. Observed line widths (HWHM) change dramatically as the
vibrational quantum number varies [1], they are among the range 0.1 - 12.5 cm-1 for 7LiH, 0.1
- 10 cm-1 for 7LiD, compared to the theoretical results, 0.0008 - 37.5 cm-1 for 7LiH, of
Gemperle and Gadea [2]. The observed asymmetric profile is attributed mainly (a) to the D
1 +
Σ - C 1Σ+ bound-free nonadiabatic radial coupling strength, and (b) to the relative ratio
between the D1Σ+-A1Σ+ bound-bound oscillator strength and that for the C1Σ+-A1Σ+
free-bound excitation. The observed line width is mainly attributed to the D 1Σ+ - C 1Σ+
bound-free nonadiabatic radial coupling strength. Recent spectral results for higher electronic
states, E1Σ+, I1Π, J1Π, and K1∆, will be also presented.
[1] Y.L. Huang, W.T. Luh, G.H. Jeung, F.X. Gadea, J. Chem. Phys. 113, 683 (2000).
[2] (a) F. Gemperle, F.X. Gadea, Europhys. Lett. 48, 513 (1999); (b) private communication.
148
C2-10
Intracavity Laser Spectroscopy of NiH
Leah C. O’Brien1and James J. O’Brien2
1
Southern Illinois University, Edwardsville, IL, USA
2
University of Missouri, St Louis, MO, USA
The visible electronic transitions of NiH have been recorded with rotational resolution
by intracavity laser absorption spectroscopy. The gas phase NiH molecules were produced
in an electric discharge using a nickel cathode in a pure hydrogen atmosphere at 1-4 torr total
pressure. Results of the analysis will be presented.
58
NiH and 60NiH have been observed in
sunspots [1] and attempts to observe NiH in stellar spectra are underway [2].
[1] Malia and Lambeth
[2] G. Wallerstein, personal communication.
149
C2-11
Spectroscopy of Si+NH3 and Si+PH3 Reaction Products: Rovibronic
Structure of the Ground Electronic States of SiNSi and PH2
Zygmunt J. Jakubek, Sanjay Nakhate1, Benoit Simard*, and Mirek Zachwieja2
Steacie Institute for Molecular Sciences, National Research Council, Ottawa, Canada
The SiNSi and PH2 molecules were produced by laser ablation of Si in the presence of
NH3 and PH3, respectively, and studied in a free jet by the resonant two-photon ionization
(R2PI), laser induced fluorescence (LIF), dispersed fluorescence (DF), and stimulated
emission pumping (SEP) techniques.
SiNSi. Mass-analyzed R2PI spectra of SiNSi were recorded in order to identify the carrier
molecule and confirm the previous observation of Brugh and Morse (D. J. Brugh, M. D.
Morse, Chem. Phys. Lett. 267, 370 (1997)). LIF excitation spectra were recorded with a 0.2
cm-1 resolution over 32660-36500 cm-1 range and with higher resolution (0.03 cm-1) for
selected bands. For most excitation bands, DF spectra were recorded (3-7 cm-1 resolution) in
the range of up to 4000 cm-1 to the red and 1500 cm-1 to the blue of the excitation line. Over
20 zero-bending vibronic levels, (ν10ν3) with ν1≤7 and ν3≤3, and 20 Renner-Teller levels,
(0ν20) with ν2≤4, were identified in the X2Πg ground electronic state. The upper levels of the
excitation spectra were assigned to 2 electronic states, 2Σu+ and 2Σu-.
PH2. The LIF excitation spectra of PH2 were recorded (~0.04 cm-1 resolution) in the
vicinity of the (040)-(000) A2A1-X2B1 band (F. W. Birss et al. J. Mol. Spectrosc. 92, 269
(1982)). DF spectra were recorded (5-7 cm-1 resolution) in the range of up to 7000 cm-1 to
the red from the excitation line. Eight new vibrational levels of the X2B1 ground electronic
state, (ν1ν2ν3) with ν1, ν2, ν3≤2, were observed. The SEP spectra were obtained by exciting
selected rotational levels of the (040) A2A1 level (pump) and stimulating with the second laser
delayed by 180 ns transitions (dump) to the (100) and (001) levels of the X2B1 ground
electronic state, while fluorescence to the (000) level was monitored. Pulse-to-pulse signal
normalization was used with the SEP and reference signals measured on the same excitation
pulse. Twenty-four rotational levels belonging to the (100) and (001) vibrational levels of the
ground electronic state were observed and their term values were determined with ~0.1 cm-1
accuracy.
1
2
On leave from: Spectroscopy Division, Bhabha Atomic Research Centre, Mumbai, India.
On leave from: Physics Institute, University of Rzeszow, Rzeszow, Poland
150
C2-12
Isotope Dependence and Born-Oppenheimer Breakdown in Mid- and
Far-Infrared Spectra of Cadmium Hydride
Thomas D. Varberg1 and Robert J. Le Roy2
1
2
Department of Chemistry, Macalester College, St. Paul, MN 55105 USA
Guelph-Waterloo Centre for Graduate Work in Chemistry and Biochemistry, University of
Waterloo, Waterloo, Ontario N2L 3G1 Canada
New measurements of far-infrared transitions within the υ = 1 levels of the X2Σ+ state of
six different isotopomers of CdH and CdD are combined with previous mid-infrared [1,2] and
far-infrared [3] data in a combined-isotopomer analysis which yields improved low-order
rotational constants, spin–rotation constants and Born–Oppenheimer breakdown (BOB)
parameters for this system. Recent work by one of us [3] had reported the measurement and
analysis of far-infrared transitions within the υ = 0 level of twelve isotopomers of CdH and
CdD, but the combined-isotopomer analysis reported there found that the hydride and
deuteride data appeared to be incompatible unless separate Cd-atom BOB parameters were
introduced for the inertial rotation constants of CdH and CdD, and BOB parameters
introduced for the spin–rotation constants. The present work shows that taking account of
the υ-dependence of the mechanical rotational parameters for υ = 0 isotopomers implied by
the reduced-mass-scaling of vibrational quantum numbers allows the far-infrared data to be
accounted for without invoking these two assumptions.
[1] R.-D. Urban, U. Magg, H. Birk and H. Jones, J. Chem. Phys. 92, 12–21 (1990).
[2] H. Birk, R.-D. Urban, P. Polomsky and H. Jones, J. Chem. Phys. 94, 5435–5442
(1991).
[3] T. D. Varberg and J. C. Roberts, J. Mol. Spectrosc. 223, 1-8 (2004).
151
C2-13
Doppler-free Two-photon Excitation Spectroscopy and the Zeeman Effect
of the 1011401 Band of the S1 1B2u←S0 1A1g Transition of Benzene-d6
Dae Youl Baek1, Jinguo Wang1, Atsushi Doi1, Shunji Kasahara1, Masaaki Baba2
and Hajime Katô1
1
Molecular Photoscience Research Center, Kobe University, Nada-ku, Kobe, Japan
2
Department of Chemistry, Graduate School of Science, Kyoto University, Kyoto, Japan
The 1011401 band of the S1 1B2u ← S0 1A1g transition in the benzene-d6 molecule had
been reported that the rotational structure was not able to analyze and only the J=K lines were
seemed to be in the neighborhood of the expected positions [1]. We have measured a
Doppler-free two-photon excitation spectrum and the Zeeman effect of the 1011401 band of
C6D6 with counter-propagating light beams of identical wavelength within an external cavity.
The spectrum in the range of 40734.0 - 40723.7 cm-1 were recorded. The spectral lines were
found to be strongly perturbed, but a number of perturbed and perturbing lines could be
identified from the regularity of the energy shifts. Rotationally resolved 616 lines of the
Q(K)
Q(J) transitions of
J=0-54, K=0-54 were assigned. Zeeman effects and accurate
frequency marks were useful to assign the spectral lines. No perturbation originating from an
interaction with a triplet state was observed. Background lines which were observed with
weak intensity and could not be assigned were found to be a singlet state from the Zeeman
spectra. The Zeeman splittings in lines of a given J were observed to increase proportionally
to K2, and the ones of the K=J levels were observed to increase proportionally to J. These are
consistent with a conclusion that the Zeeman splitting is originating from mixing of the S1
1
B2u and S2 1B1u states by the J-L coupling [2].
[1] H. Sieber, E. Riedle, and H. J. Neusser, J. Chem. Phys. 89, 4620 (1988).
[2] A. Doi, S. Kasahara, H. Katô, and M. Baba, J. Chem. Phys. 120, 6439 (2004).
152
C2-14
Electronic Spectra of Molecules with Two C3v Internal Rotors:
Torsional Analysis of the A 1A u– X 1A g LIF Spectrum of Biacetyl
Cheng-Liang Huang1, Chen- Lin Liu2, Chi-Kung Ni2, and Jon T. Hougen3
1
2
Department of Applied Chemistry, National Chiayi University, Chiayi, Taiwan
Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 106, P.O. Box
23-166, Taiwan
3
Optical Technology Division, National Institute of Standards and Technology,
Gaithersburg, MD 20899-8441USA
The laser-induced fluorescence excitation spectrum of the A 1Au (S1) - X 1Ag (S0)
transition of biacetyl (CH3-C(=O)-C(=O)-CH3) in the region from 22 182 to 28 000 cm-1
shows a complicated absorption line spectrum, arising from a long progression in the torsional
vibrations of the two equivalent trans methyl tops in this molecule. In this poster we present
a quantitative and qualitative description of this spectrum. A quantitative understanding was
obtained by first numerically calculating these two-top torsional energy levels using a kinetic
and potential energy formalism and preliminary constants from the literature.a
The
molecular constants in this two-top model were then refined by carrying out a least-squares fit
to vibrational band origins in the region from 0 to 300 cm-1 above the onset of the A-X
absorption.
These band origins were obtained from high-resolution spectra recently
measured using a near Fourier transform-limited high resolution laser system at IAMS. A
qualitative understanding of the resulting numerical energy level pattern was obtained by
applying local mode ideas and G36 permutation-inversion group symmetry species to the two
equivalent methyl-rotor torsions. It was found that levels with one quantum of torsional
excitation are best described by a normal mode formulation, but that levels with more than
one quantum of torsional excitation are better described by a local mode formulation. Even
though good agreement has been obtained for levels with up to four quanta of torsional
excitation, full confirmation of the present interpretation will require rotational analyses of
some of the higher-energy bands.
_________________
a
M. L. Senent, D. C. Moule, Y. G. Smeyers, A. Toro-Labbé and F. J. Peqalver, J. Mol.
Spectrosc. 164, 66-78 (1994).
153
C2-15
Rotationally Resolved Photoelectron Spectrum of NH2 and ND2:
~+
+
Rovibrational Energy Level Structure of the ã 1A1 and X 3B1 States
Stefan Willitsch1, John M. Dyke2 and Frédéric Merkt1
1
2
Physical Chemistry, ETH Zürich, 8093 Z¨urich, Switzerland
Department of Chemistry, The University, Southampton SO17 1BJ, United Kingdom
Fully rotationally resolved pulsed-field-ionisation zero-kinetic-energy photoelectron
~
spectra of NH2 and ND2 have been recorded in the vicinity of the X 2B1 → ã+ 1A1
photoelectron band between 99500 and 103500 cm-1. The spectrum is dominated by a strong
~
band attributed to the X 2B1 (0, 0, 0) → ã+ 1A1 (0, 0, 0) transition. Weaker bands are assigned
~
to transitions to highly excited bending levels of the X + 3B1 ground ionic state and to the first
symmetric stretching and bending levels of the ã+ state. The r0 structure of the amidogen ion
in its lowest singlet (ã+) electronic state was derived from an analysis of the rotational
structure (r0(N-H) = 1.051(3) Å, α0(HNH) = 109.2(3) Å). A model describing the rotational
intensities in the photoelectron spectra of asymmetric top molecules [1] was used to
demonstrate that photoionisation occurs out of a p orbital on the central N-atom and that the
photoelectron partial wave composition is dominated by the d component. No perturbations in
the rotational structure of the lowest levels of the ã+ state resulting from the Renner-Teller
~
~
coupling to the b + state could be detected. The adiabatic ionisation energy of the X → ã+
transition was determined to be 100305.8±0.8 cm-1 (12.43633±0.00010 eV) in NH2 and
100366.2±0.9 cm-1 (12.44382±0.00011 eV) in ND2.
~
First PFI-ZEKE photoelectron spectra of the quasilinear X + 3B1 state using a twophoton
~
excitation scheme via selected rovibronic levels of the A 2A1 state will also be presented.
[1] S. Willitsch, U. Hollenstein, and F. Merkt, J. Chem. Phys. 120, 1761 (2004)
154
C2-16
Isomers of CNO2: Infrared Absorption of ONCO
in Solid Neon
Yu -Jong Wu1, Chun-Pang Chou1, and Yuan -Pern Lee1, 2
1
Department of Chemistry, National Tsing Hua University, Hsingchu, Taiwan 30013
2
Institute of Atomic and Molecular Sciences, Academic Sinica, Taipei, Taiwan 106
The reaction of CN with O2 is important in combustion of nitrogen-bearing fuel. Three
product channels have been reported: (1) CN (2Σ) + O2 (3Σg)→ NCO (2Σ) + O (3P), (2) CN
+ O2 → CO (1Σ) + NO (2Π), and (3) CN + O2 → CO2(1Σg) + N (2D). Mohammad et al.
employed infrared emission spectroscopy [1] to measure branching ratio to determine a
branching ratio 29% for channel (2). They suggested that the reaction proceeds via an
energetically intermediate. To our knowledge, no intermediate of CNO2 has been
experimentally observed. Benson and Francisco performed a high-level ab inito calculation to
characterize the structure, spectra, and heat of the formation of ONCO radical [2]. Recently
Qu et al. calculated the doublet NCO2 potential energy surface and located six isomers of
CNO2 [3].
The matrix isolation technique is known for its superiority in trapping and preserving
unstable species. Irradiation of a Ne matrix sample containing NO and CO with an ArF
excimer laser at 193 nm yields ONCO radicals. New lines at 2045.1, and 968.0 cm-1 appear
after photolysis; secondary photolysis at 308 nm diminishes these lines and produces NO and
CO. These lines are assigned to C—O stretching and C—N stretching modes of ONCO,
respectively, based on results of 13C-isotopic experiments and theoretical calculations.
Theoretical calculations using density-functional theories (B3LYP and PW91PW91) predict
four stable isomers of NCO2: ONCO, NCOO, NCO2, and CNOO, listed in increasing order of
energy. Calculated vibrational wave numbers, IR intensities, and 13C-isotopic shifts for
ONCO fit satisfactorily with experimental result. This new spectral identification of ONCO
provides information for future investigations of its roles in atmospheric chemistry. This
experiment also demonstrates that electronic excitation may assist in reactions that have high
barriers on the ground electronic surface.
[1] F. Mohammad, V. R. Morris, W. H. Fink, and W. M. Jackson, J. Phys. Chem. 97, 11590
(1993).
[2] B. D. Benson and J. S. Francisco, Chem. Phys. Lett. 233, 335 (1995).
[3] Z. W. Qu, H. Zhu, Z. S. Li, X. K. Zang, and Q. Y. Zang, Chem. Phys. Lett. 353, 304
(2002).
155
C2-17
IR Spectroscopy of Ge(NO) and Ge(NO)2 Isolated in Solid Argon
Chun-Pang Chou1, Yu-Jong Wu1 and Yuan-Pern Lee1, 2
1
Department of Chemistry, National Tsing-Hua University, Hsinchu, Taiwan 30013
2
Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan 106
Germanium is known as an important material in semiconductor industry. Nitridation of
germanium surface forms germanium nitride film that has distinct properties with original
material. By understanding the involvement of nitrogen impurity one might control the
electric and other properties of semiconductor material. Hence, spectral characterization of
species of germanium nitride is of fundamental interest.
Laser-ablated Ge atoms react with NO before being deposited on a Ni-coated Cu target
at 13K. IR absorption spectra are recorded in the range of 500－4000 cm-1 at a resolution of
0.5 cm-1. A XeCl laser at 308 nm and an ArF laser at 193 nm were empolyed for secondary
N16O/N18O and
photolysis. Mixtures of
14
NO/15NO were used for mixed isotopic
experiments.
Two groups of new lines were observed upon deposition. Group A consists of one line at
1543.8 cm-1 ； it shifts to 1513.7 cm-1 and 1509.8 cm-1 upon
15
N- and
18
O- isotopic
substitution. This line is assigned to the N=O stretching mode of GeNO based on results of
isotopoic substitution and theoretical calculations. Theoretical calculations using the
density-functional theory (B3LYP/aug-cc-pVTZ) predict optimized structure of linear GeNO
with bond lengths of 1.75Å (Ge-N) and 1.20Å (N=O) . Group B consists of two new lines at
1428.8 cm-1 and 1645.5 cm-1. The line at 1428.8 cm-1 shifts to (1469.1 cm-1, 1457.7 cm-1) and
(1460.3 cm-1, 1443.0 cm-1), respectively, upon 15N- and 18O- isotopic substitution, whereas the
line at 1645.5 cm-1 shifts to (1631.5 cm-1, 1615.5 cm-1) and (1627.0 cm-1, 1603.9 cm-1) ,
respectively. The line at 1428.8 cm-1 is assigned to the N=O asym-stretching mode and the
line at 1645.5 cm-1 is assigned to the N=O sym-stretching modes of Ge(NO)2. Theoretically
predicted structure of Ge(NO)2 has C2V symmetry, with bond lengths of 1.93 Å (Ge-N), 1.17
Å (N=O) and angles ∠ NGeN=74.97 ° , ∠ GeNO=137.27 ° . Calculated vibrational wave
numbers, IR intensities,
15
N- and
18
O- isotopic shifts for both GeNO and Ge(NO)2 fit
satisfactorily with our experimental results.
156
C2-18
Dissociative Recombination of Hydrocarbon Ions
A. Ehlerding1, W. Geppert1, V. Zhaunerchyk1, F. Hellberg1, R. Thomas1, S. T. Arnold2, A. A.
Viggiano2, J. Semaniak3, F. Österdahl4, M. af Ugglas5, M. Larsson1
1
Department of Physics, Stockholm University, AlbaNova, 106 91 Stockholm, Sweden
2
AFRL, Space Vehicles Directorate, 29 Randolph Rd, Hanscom AFB, MA 01731, USA
3
4
Swietokrzyska Academy,25-406 Kielce, Poland
Department of Physics, Royal Institute of Technology, AlbaNova, 106 91 Stockholm, Sweden
5
Manne Siegbahn Laboratory, Stockholm University, 104 05 Stockholm, Sweden
Dissociative recombination (DR) is the process where the molecular ion stabilizes
from the capture of an electron by dissociation via a repulsive excited state in the neutral
molecule. This process plays a significant role as the main neutralization process in different
plasma processes, for example plasma enhanced combustion [1]. Since simulations have
shown that the formation of radicals in the DR of the hydrocarbon fuel have a large influence
on the efficiency of the reactor, the product distribution of these ions are being investigated in
a systematic study at the CRYRING heavy ion storage ring, Stockholm, Sweden.
Previously reported results from this study concerned the DR cross section and
chemical branching fractions of C2H+ [2], C2H2+ [3], C2H3+ [4], C2H4+ [2] and C3H7+ [5]. This
has now been further extended to C2D5+, C3H4+, C3D7+ and C4D9+. One of the most interesting
features in these results is that the ions containing only two carbon atoms have a very high
probability of multiple hydrogen detachment, whereas it is much smaller for the larger
hydrocarbon ions. The breakup of the carbon-carbon bond on the other hand seems to be more
favorable for the larger species, C3H4+ being an exception.
[1] S. Williams, et al., JANNAF 25th Air-breathing Propulsion Meeting, Monteray, p205
(2000)
[2] A. Ehlerding, et al., PCCP, 6, 949 (2004)
[3] A. M. Derkatch, et al., J. Phys. B, 32, 3391 (1999)
[4] S. Kalhori, et al., Astr. Astrophys., 391, 1159 (2002)
[5] A. Ehlerding, et al., J. Phys. Chem. A, 107, 2179 (2003)
157
C2-19
The Effect of Bonding on the Fragmentation of Small Systems
R. D. Thomas1, A. Ehlerding1, W. Geppert1, F. Hellberg1, M. Larsson1, S. Rosén1, V.
Zhaunerchyk1, E. Bahati2, M. E. Bannister2, C. R. Vane2, A. Petrignani3, W. J. van der Zande3,4,
P. Andersson5, and J. B. C. Pettersson5.
1
Department of Physics, Albanova University Centre, Stockholm University, S106 91 Stockholm,
Sweden
2
Physics Division, Oak Ridge National Laboratory, P.O.Box 2008, Oak Ridge, TN 37831-6377
3
FOM Instituut AMOLF, Kruislaan 407, 1098 SJ Amsterdam, The Netherlands
4
Department of Physics, University of Nijmegen, 6525 ED Nijmegen, The Netherlands
5
Department of Chemistry, Atmospheric Science, Göteborg University, SE-412 96 Göteborg,
Sweden
In several recent dissociative recombination (DR) experiments, the observed DR products
depend heavily on the structure of the molecular ion, specifically the type of bonds which
determines the structure. For examples, the dominant product channel observed in the DR of
N2O2+ and D5+ suggests that these ions have the form NO+.NO and D3+.D2, respectively, whilst
the D5O2+ system is best represented by D+.(D2O)2 [1]. We compare and contrast these
observations by investigating the DR of one of the simplest such systems, Li+.H2. This will
provide us with an excellent opportunity for understanding the role played by the molecular
bonds and charge center in the DR process.
[1] M. B. Någård et al. J. Chem. Phys., 117, 5264 (2002)
158
C2-20
Dynamics and Spectroscopy of Threshold Photoion-Pair Formation
Qichi Hu and John Hepburn
Department of Chemistry
University of British Columbia
Vancouver, BC, Canada
In recent years we have exploited a new form of Rydberg state based on charge separation [1]
in very weakly bound vibrationally excited ion-pair states to make precise measurements of
ion-pair dissociation thresholds. In this talk I shall discuss the results of some recent work, where
we have focused on the dynamics of formation of these ion-pair Rydberg states and ion-pair
photofragments, which typically involves a form of dissociative recombination of a Rydberg
electron with an ion core. We have consistently found that the energy dependence of the cross
section for photoion-pair production in small molecules shows mostly sharp resonances with
little or no continuum contribution, supporting the model of dissociative recombination of
conventional Rydberg states. In some cases, we have been able to do some tentative assignments
of the Rydberg states responsible.
I shall focus on two simple systems: HCl/DCl and HF/DF, where the dynamics are driven
almost exclusively by Rydberg state decay. HF/DF is particularly interesting, as the ion-pair
dissociation threshold and the molecular ionization threshold are nearly isoenergetic, and the
cross-section for photoionization and photoion-pair production are comparable at threshold.
[1]
J.D.D. Martin and J.W. Hepburn, Phys. Rev. Lett. 79, 3154 (1997)
159
C2-21
One- and two-photon excitation vibronic spectra of
2-methylallyl radical at 4.6–5.6 eV
Chun-Cing Chen1, Hsing-Chen Wu2, Chien-Ming Tseng2,
Yi-Han Yang2, and Yit-Tsong Chen1,2
1
Institute of Atomic and Molecular Sciences, Academia Sinica
2
Department of Chemistry, National Taiwan University, and
Vibronically excited 2-methylallyl radical (CH2C(CH3)CH2) at 4.6–5.6 eV has been
studied by 1+1 and 2+2 resonance-enhanced multiphoton ionization (REMPI) spectroscopy.
[1] The 2-methylallyl radicals were produced by the flash
pyrolysis (>1000 °C ) of 3-bromo-2-methylpropene in a
supersonic-jet expansion. The 2+2 REMPI spectrum of
2-methylallyl radical at 38000–40500 cm-1 is identified as
~
~
B (12 A1 ) ← X (12 A 2 ) transition, i.e. the excitation of a
non-bonding electron to the 3s Rydberg state ( 3s ← n ).
Seven lowest-lying electronic states with excitation
energy below 6 eV have been calculated in an MRCI
level. Two new electronic bands have been observed at
38500–41000 cm-1 by 1+1 REMPI spectroscopy and
~
~ 2
~
assigned to C
(1 B 2 ) ← X (12 A 2 ) and E (2 2 A 2 ) ←
~
X (12 A 2 ) . Much broader 1+1 REMPI signals at
41000-43500 cm-1 with HWHM of 80 cm-1 for each
~
~
vibronic band could be due to D (2 2 B2 ) ← X (12 A 2 )
~
~
and/or F (32 B 2 ) ← X (12 A 2 ) via an intensity borrowing
from
~
~
C (12 B 2 ) ← X (12 A 2 ) .
Taking
the
computed
geometries and vibrations of the ground- and excitedelectronic states, Franck-Condon factors (FCFs) have
been calculated. Combining the FCFs with calculated
excitation energies and oscillator strengths of the six
electronic states at 4–6 eV, predicted spectral patterns
have been used to assist spectroscopic analysis for the
observed vibronic spectra of 2-methylallyl radical.
(a) The 2+2 REMPI spectrum of
2-methylallyl radical. (b) Calculated
spectral intensities (FCFs only) for the
~
vibronic
bands
of
B (12 A 1 ) ←
~ 2
X (1 A 2 ) . (c) The 1+1 REMPI
spectrum of 2-methylallyl radical.
(d)-(e) Calculated spectral intensities
(including the electronic oscillator
strength and FCFs) for the vibronic
~ 2
~
bands of E
(2 A 2 ) ← X (12 A 2 ) and
~ 2
~
C (1 B 2 ) ← X (12 A 2 ) , respectively.
[1] Chun-Cing Chen, Hsing-Chen Wu, Chien-Ming Tseng,
Yi-Han Yang, and Yit-Tsong Chen Journal of Chemical Physics, 119, 241-250 (2003).
160
Index of Author
(Presented work is indicated by *)
161
List of Participants
Abrash, Samuel A.
Department of Chemistry
University of Richmond
Richmond, VA 23173
USA
Tel: +1-804-289-8248
Fax: +1-804-287-1897
sabrash@richmond.edu
Akimoto, Hajime
Atmospheric Composition Research
Program,
Frontier Research System for Global
Change
Yokohama, 236-0001
Japan
Tel: +81-45-778-5710
Fax: +81-45-778-5496
akimoto@jamstec.go.jp
Alam, Mohammad Shahdo
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5714687
Fax: +886-3-5722892
mohdalam@hotmail.com
Althorpe, Stuart C.
Department of Chemistry
University of Exeter
Exeter, EX4 4QD
UK
Tel: +44-1392-263473
Fax: +44-1392-263434
s.c.althorpe@ex.ac.uk
Aoiz, Francisco Javier
Departamento de Quimica Fisica I
Universidad Complutense de Madrid
Madrid, 28040
Spain
Tel: +34-913-944126
Fax: +34-913-944135
aoiz@quim.ucm.es
Bahou, Mohammed
Department of Chemistry
National Tsing Hua University
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Hsinchu, 30013
Taiwan
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Fax: +886-3-5722892
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Balfour, Rosemary
Department of Chemistry
University of Victoria
Victoria BC, V8W 3P6
Canada
Tel: +1-250-721-7168
Fax: +1-250-721-7147
balfour@uvvm.uvic.ca
Balfour, Walter J.
Department of Chemistry
University of Victoria
Victoria BC, V8W 3P6
Canada
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Fax: +1-250-721-7147
balfour@uvvm.uvic.ca
34
Bernath, Peter F.
Department of Chemistry
University of Waterloo
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Waterloo, Ontario, N2L 3G1
Canada
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Fax: +1-519-746-0435
Bernath@uwaterloo.ca
Bondybey, Vladimir E.
Institute fur Physicalishe Chemie
Technische Universitat Munchen
Lichtebergstr. 4
Garching, D-8574
Germany
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Brouard, Mark
The Physical and Theoretical Chemistry
Laboratory
Department of Chemistry
University of Oxford, South Parks Road
Oxford, OX1 3QZ
UK
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mark.brouard@chem.ox.ac.uk
Brown, John M.
The Physical and Theoretical Chemistry
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James Franck Institute
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Butler, Lynne M.
James Franck Institute
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Casavecchia, Piergiorgio
Dipartimento di Chimica
Universita di Perugia
Perugia, 06123
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Departamento de Quimica Fisica I
Universidad Complutense de Madrid
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Spain
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Academia Sinica
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Department of Applied Chemistry
National Chiao Tung University
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Hsinchu, 30010
Taiwan
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Fax: +886-3-5723764
linhat.ac90g@nctu.edu.tw
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Department of Chemistry
National Central University
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Taiwan
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National Tsing Hua University
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Univ. California, San Diego
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Rice University
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Chemistry Department MS-60
Rice University
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Dagdigian, Paul J.
Department of Chemistry, Remsen Hall
Johns Hopkins University
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Dai, Dongxu
Dalian Institute of Chemical Physics
Chinese Academy of Sciences
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National Chiao Tung University
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Kobayashi, Tsuyoshi
Graduate School of Sci. and Engine.
Tokyo Inst. Tech, Tokyo, Japan
2-12-1 Ohokayama, Muguro-ku
Tokyo, 152-8501
Japan
Tel: +81-3-5734-2704
Fax: +81-3-5734-2751
kaori@molec.ap.titech.ac.jp
43
Kobayashi, Kaori
Graduate School of Sci. and Engine.
Tokyo Inst. Tech, Tokyo, Japan
2-12-1 Ohokayama, Muguro-ku
Tokyo, 152-8501
Japan
Tel: +81-3-5734-2704
Fax: +81-3-5734-2751
kaori@molec.ap.titech.ac.jp
Kou, Che-lun
Department of Physics
National Central University
300, Jung Da Road
Chung Li, 32054
Taiwan
Tel: +886-3-4227151-5310
Fax: +
u860456@alumni.nthu.edu.tw
Kumae, Takashi
Div. of Health Promotion & Exercise
Natl. Inst. of Health Nutrition
1-23-1 Toyama, Shinjuku-ku
Tokyo, 162-8636
Japan
Tel: +81-3-3203-8061
Fax: +81-3-3203-1731
kumae@nih.go.jp
Lai, Ta-Jen
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3423
Fax: +
g913470@oz.nthu.edu.tw
Larsson, Mats
Department of Physics
Stockholm University
AlbaNova
Stockholm, SE-10691
Sweden
Tel: +46-8-5537-8647
Fax: +46-8-5537-8601
mats.larsson@physto.se
Lee, Yin-Yu
National Synchrotron Radiation Research
Center
101, Hsin-Ann Road
Science-Based Industrial Park
Hsinchu, 30077
Taiwan
Tel: +886-3-5780281-7114
Fax: +886-3-5783813
yylee@nsrrc.org.tw
Lee, Sheng-Jui
Department of Chemistry
National Tsing Hua University
Hsinchu, 300
Taiwan
Tel: +886-3-5715131-3427
Fax: +886-3-5721614
g913468@oz.nthu.edu.tw
Lee, Yuan-Pern
Department of Applied Chemistry
National Chiao Tung University
Hsinchu, 30010
Taiwan
Tel: +886-3-5715131-3345
Fax: +886-3-5722892
yplee@mx.nthu.edu.tw
Lee, Shih-Huang
National Synchrotron Radiation Research
Center
101, Hsin-Ann Road
Science-Based Industrial Park
Hsinchu, 30077
Taiwan
Tel: +886-3-5780281
Fax: +886-3-5783813
shlee@nsrrc.org.tw
Lee, Y. T.
Institute of Atomic and Molecular Sciences,
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8200
Fax: +886-2-2785-3852
hcshaw@po.iams.sinica.edu.tw
44
Leone, Stephen R.
University of California and Lawrence
Berkeley National Laboratory
Department of Chemistry
209 Gilman Hall
Berkeley, CA 94720-1460
USA
Tel: +1-510-643-5467
Fax: +1-510-642-6262
sri@cchem.berkeley.edu
Lester, Marsha I.
Department of Chemistry
University of Pennsylvania
231 S. 34th Street
Philadelphia, PA 19104-4640
USA
Tel: +1-215-898-4640
Fax: +1-215-573-2112
milester@sas.upenn.edu
Li, Zhi-Ru
Institute of Theoretical Chemistry
Jilin University
Changchun, 130023
China
Tel: +86-431-8498964
Fax: +86-431-8945942
lzr@mail.jlu.edu.cn
Liang, Chi-Wei
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2246-6016
Fax: +886-2-2362-0200
aequora@ms23.hinet.net
Lin, Ming Chang
Department of Chemistry
Emory University
1515 Dickey Drive
Atlanta, Georgia 30322
USA
Tel: +1-404-727-2825
Fax: +1-404-727-6586
chemmcl@emory.edu
Lin, Min-Fu
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8268
Fax: +886-2-2362-0200
R90223029@ms90.ntu.edu.tw
Lin, Jung-Lee
IAMS, Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8222
Fax: +886-2-2362-0200
jllin@pub.iams.sinica.edu.tw
Lin, I-Feng
National Synchrotron Radiation Research
Center
101, Hsin-Ann Road
Science-Based Industrial Park
Hsinchu, 30077
Taiwan
Tel: +886-3-5780281
Fax: +886-3-5783805
iflin@nsrrc.org.tw
Lin, Qiong
Physical Chemistry Lab., ETH Honggerberg,
HCI E209
Zurich, CH-8093
Switzerland
Tel: +41-1633-4391
Fax: +41-1632-1021
willitsch@xuv.phys.chem.ethz.ch
Lin, King-Chuen
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2369-0152x101
Fax: +886-2-2362-0200
kclin@ccms.ntu.edu.tw
45
Lin, Sheng Hsien
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8203
Fax: +886-2-2362-4925
jwhsu@pub.iams.sinica.edu.tw
Lin, Jim J.
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8258
Fax: +886-2-2362-0200
jimlin@po.iams.sinica.edu.tw
Lineberger, William Carl
JILA, 440 UCB
University of Colorado
Boulder, CO 80309-0440
U. S. A.
Tel: +1-303-492-7834
Fax: +1-303-492-8994
wcl@jila.colorado.edu
Liske, Christiane
Department of Chemistry
University of Basel
Klingelbergstrasse 80
Basel, CH-4056
Switzerland
Tel: +41-612673826
Fax: +41-612673855
j.p.maier@unibas.ch
Liu, Chen-Lin
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8268
Fax: +886-2-2362-0200
liuchenlin.ac88g@nctu.edu.tw
Liu, Suet-Yi
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3346
Fax: +886-3-5722892
u890461@oz.nthu.edu.tw
Liu, Shilin
Department of Chemical Physics
University of Science & Technology of China
Hefei, 230026
China
Tel: +86-551-3602323
Fax: +86-551-3607084
slliu@ustc.edu.cn
Liu, Tsui-Yu
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3339
Fax: +886-3-5721614
tyliu@mx.nthu.edu.tw
Liu, Kopin
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8259
Fax: +886-2-2363-0578
kpliu@gate.sinica.edu.tw
Liu, Ching-Ping
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3420
Fax: +886-3-5722892
d877406@oz.nthu.edu.tw
46
Liu, Kuan-Lin
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3427
Fax: +886-3-5721614
d927429@oz.nthu.edu.tw
Lu, Y.-J.
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8257
Fax: +886-2-2362-0200
albert92@gate.sinica.edu.tw
Luh, Wei-Tzou
Department of Chemistry
National Chung Hsing University
250, Kuo-Kuang Road
Taichung, 402
Taiwan
Tel: +886-4-2285-2238
Fax: +886-4-2286-2547
wtluh@dragon.nchu.edu.tw
Luo, Liyang
Department of Applied Chemistry
National Chiao Tung University
1001, Ta-Hsueh Rd.
Hsinchu, 30010
Taiwan
Tel: +886-3-5712121-56570
Fax: +886-3-5723764
lenon.ac88g@nctu.edu.tw
Luo, Chu-Yung
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8257
Fax: +886-2-2362-0200
jylau@gate.sinica.edu.tw
Luther, Klaus
Institut für Physikalische Chemie
der Universität Göttingen
Tammannstraβe 6
Göttingen, D-37077
Germany
Tel: +49-551-393120
Fax: +49-551-393-150
kluther@gwdg.de
Maier, John P.
Department of Chemistry
University of Basel
Klingelbergstrasse 80
Basel, CH-4056
Switzerland
Tel: +41-612673826
Fax: +41-612673855
j.p.maier@unibas.ch
Martínez-Núñez, Emilio
Departamento de Qijica Fisica
Facultad de Quimica
Avda das Ciencias s/n
Santiago de Compostela, 15782
Spain
Tel: +34-981-563100-14450
Fax: +34-981-595012
qfemilio@usc.es
McCunn, Laura R.
James Franck Institute
University of Chicago
5640 S. Ellis Ave.
Chicago, IL 60637
USA
Tel: +1-773-702-9003
Fax: +
lrmccunn@uchicago.edu
van de Meerakker, Bas
Dept. of Mole. Phys.
Fritz-Haber-Institut der
Max-Planck-Gesellschaft
Faradayweg 4-6
Berlin, D-14195
Germany
Tel: +49-30 84 1357 31
Fax: +49-30 84 1356 03
basvdm@fhi-berlin.mpg.de
47
Meijer, Gerard
Dept. of Mole. Phys.
Fritz-Haber-Institut der
Max-Planck-Gesellschaft
Faradayweg 4-6
Berlin, D-14195
Germany
Tel: +49-30 84 1356 02
Fax: +49-30 84 1356-11
meijer@fhi-berlin.mpg.de
Merer, Anthony J.
Department of Chemistry
University of British Columbia
2036 Main Mall
Vancouver, B. C., V6T 1Z1
Canada
Tel: +1-604-822-2950
Fax: +1-604-822-2847
merer@chem.ubc.ca
Merkt, Frederic
Physical Chemistry Lab.
ETH Honggerberg, HCI
Zurich, CH-8093
Switzerland
Tel: +41-1-632-4367
Fax: +41-1-632-1021
merkt@xuv.phys.chem.ethz.ch
Miller, Barbara
Department of Chemistry
Ohio State University
100 W. 18th Avenue
Columbus, OH 43210
USA
Tel: +1-614-292-2569
Fax: +1-614-292-1948
tamiller+@osu.edu
Miller, Terry A.
Department of Chemistry
Ohio State University
100 W. 18th Avenue
Columbus, OH 43210
USA
Tel: +1-614-292-2569
Fax: +1-614-292-1948
Tamiller+@osu.edu
Momose, Takamasa
Division of Chemistry
Graduate School of Science
Kyoto, 606-8502
Japan
Tel: +81-75-753-4048
Fax: +81-75-753-4000
momose@kuchem.kyoto-u.ac.jp
Morrison, Marc D.
Physical and Theoretical Chemistry
Laboratory
University of Oxford
South Parks Road
Oxford, OX1 3QZ
UK
Tel: +44-1865-275484
Fax: +44-1865-275410
marc.morrison@tri.ox.ac.uk
Muller-Dethlefs, Klaus
Department of Chemistry
The University of York
York, YO10 5DD
UK
Tel: +44-1904-434526
Fax: +44-1904-434527
kmd6@york.ac.uk
Nee, J. B.
Department of Chemistry
National Central University
Chung-Li, 32054
Taiwan
Tel: +886-3-422-7151x5311
Fax: +886-3-425-1175
jbnee@phy.ncu.edu.tw
Nesbitt, David J.
JILA/NIST, University of Colorado
UCB 440
Boulder, CO 80309-0440
USA
Tel: +1-303-492-8857
Fax: +1-303-735-1424
djn@jila.colorado.edu
48
Neusser, Hans J.
Physikalische Chemie
Technische Universität München
Lichtenbergstrasse 4
Garching, D-85748
Germany
Tel: +49-89-289-13388
Fax: +49-89-289-13412
neusser@ch.tum.de
Neusser, Sebastian
Physikalische Chemie
Technische Universität München
Lichtenbergstrasse 4
Garching, D-85748
Germany
Tel: +49-89-289-13388
Fax: +49-89-289-13412
neusser@ch.tum.de
Ni, Chi-Kung
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8268
Fax: +886-2-2362-0200
ckni@po.iams.sinica.edu.tw
O'Brien, James J.
Department of Chemistry
University of Missouri
8001 Natural Bridge Rd.
St. Louis, MO 63121-4499
USA
Tel: +1-314-516-5717
Fax: +1-314-516-5342
obrien@jinx.umsl.edu
O'Brien, Leah C.
Department of Chemistry
Southern Illinois University
Box 1652
Edwardsville, IL 62026-1652
USA
Tel: +1-618-650-3562
Fax: +1-618-650-3562
lobrien@siue.edu
Ogilvie, John F.
Escuela de Quimica
Universidad de Costa Rica
San Pedro, San Jose 2060
Costa Rica
Tel: +506-207-5325
Fax: +506-253-5020
ogilvie@cecm.sfu.ca
Pamidipati, Gayairi Hela
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3425
Fax: +886-3-5721614
hela@mx.nthu.edu.tw
Pan, Wan-Chun
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3427
Fax: +886-3-5721614
g923487@oz.nthu.edu.tw
Pimentel, Giselle
NASA Goddard Space Flight Center
Code 691
Laboratory for Extraterrestrial Physics
Greenbelt, MD 20771
USA
Tel: +1-301-286-1427
Fax: +1-301-286-1683
apimentel@lepvax.gsfc.nasa.gov
Pimentel, Andre S.
NASA Goddard Space Flight Center
Code 691
Laboratory for Extraterrestrial Physics
Greenbelt, MD 20771
USA
Tel: +1-301-286-1427
Fax: +1-301-286-1683
apimentel@lepvax.gsfc.nasa.gov
49
Pollack, Ilana B.
Department of Chemistry
University of Pennsylvania
Philadelphia, PA 19104-6323
USA
Tel: +1-215-898-5765
Fax: +1-215-573-2112
ipollack@sas.upenn.edu
Pradhan, Manik
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8222
Fax: +886-2-2362-0200
Mana_p2000@yahoo.com
Radi, Peter P.
Paul Scherrer Institut
Department General Energy
Villigen, CH-5232
Switzerland
Tel: +41-56-310-4127
Fax: +41-56-310-2199
peter.radi@psi.ch
Ramsay, Donald A.
Steacie Institute of Molecular Sciences
National Research Council
Ottawa, K1A 0R6
Canada
Tel: +1-613-237-6667
Fax: +
donald.ramsay@nrc.ca
Reid, Scott A.
Marquette University
Department of Chemistry
P. O. Box 1881
Milwaukee, WI 53201-1881
USA
Tel: +1-414-288-7565
Fax: +1-414-288-7066
scott.reid@mu.edu
Rouillé, Gaël
Joint Laboratory Astrophysics Group
Institut für Festkörperphysik
Helmholtzweg 3
Jena, 07743
Germany
Tel: +49-3641-9-47306
Fax: +49-3641-9-47308
gael_rouille@yahoo.com
Rowland, F. Sherwood
Dept. Chemistry and Earth System Sci.
University of California, Irvine
516 Rowland Hall
Irvine, CA 92697-2025
USA
Tel: +1-949-824-6016
Fax: +1-949-824-2905
rowland@uci.edu
Schatz, George C.
Department of Chemistry
Northwestern University
2145 Sheridan Rd.
Evanston, IL 60208-3113
USA
Tel: +1-847-491-5657
Fax: +1-847-491-7713
schatz@chem.northwestern.edu
Serrano, Adela
Departamento de Quimica Fisica I
Universidad Complutense de Madrid
Madrid, 28040
Spain
Tel: +34-913-944-126
Fax: +34-913-944-135
JFC@LEGENDRE.QUIM.UCM.ES
Seymour, Stephanie G.
Dipartimento di Chimica
Universita di Perugia
Perugia, 06123
Italy
Tel: +39-0755855514
Fax: +39-0755855606
piero@dyn.unipg.it
50
Shida, Tadamasa
Kanagawa Institute of Technology
517-95 Iwakura Nagatanicho, Sakyo-ku
Kyoto, 606-0026
Japan
Tel: +81-75-722-7841
Fax: +81-75-722-7841
shida@gen.kanagawa-it.ac.jp
Shiu, Vincent Weicheng
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8257
Fax: +886-2-2362-0200
wcshiu@gate.sinica.edu.tw
Simard, Benoit
Steacie Institute for Molecular Sciences,
NRC
Room 1047-100 Sussex Drive
Ottawa, K1A 0R6
Canada
Tel: +1-613-990-0977
Fax: +1-613-991-2648
Benoit.Simard@nrc-cnrc.gc.ca
Skodje, Rex T.
Department of Chemistry
University of Colorado
Boulder, Colorado 80309
USA
Tel: +1-303-492-8194
Fax: +1-303-492-5894
skodje@spot.Colorado.edu
Slenczka, Alkwin
Department of Physical Chemistry
University of Regensburg
Universitatsstrasse 31
Regensburg, 92053
Germany
Tel: +49-941-943-4487
Fax: +49-941-943-4488
Bernhard.Dick@chemie.uni-regensburg.de
Steimle, Timothy C.
Department of Chemistry and Biochemistry
Arizona State University
Tempe, AZ 85287-1604
USA
Tel: +1-480-965-3265
Fax: +1-480-965-2747
Tsteimle@asu.edu
Sun, Ying-Chieh
Department of Chemistry
National Taiwan Normal University
88, Sec. 4, Ting Chou Rd.
Taipei, 116
Taiwan
Tel: +886-2-2935-0749x122
Fax: +886-2-2932-4249
sun@scc.ntnu.edu.tw
Suzuki, Toshinori
Chemical Dynamics Laboratory
Discovery Research Institute
RIKEN (Institute of Physical and Chemical
Research)
Wako, Saitama, 351-0198
Japan
Tel: +81-48-467-1433
Fax: +81-48-467-1403
toshisuzuki@riken.jp
Tang, Zichao
State Key Laboratory of Molecular Reaction
Dynamics
Center for Molecular Science
Institute of Chemistry
The Chinese Academy of Sci.
Beijing, 100080
China
Tel: +86-10-6255-8906
zichao@mrdlab.icas.ac.cn
ter Meulen, E. (Liesbeth) M. J.
University of Nijmegen
Toernooiveld 1
Nijmegen, 6525 ED
The Netherlands
Tel: +31-243653022
Fax: +31-243653311
htmeulen@sci.kun.nl
51
ter Meulen, J. (Hans) J.
University of Nijmegen, Toernooiveld 1
Nijmegen, 6525 ED
The Netherlands
Tel: +31-243653022
Fax: +31-243653311
htmeulen@sci.kun.nl
Thomas, Richard
Department of Physics
Stockholm University
Alba Nova University Center
Stockholm, SE-106 91
Sweden
Tel: +46-8-55378784
Fax: +46-8-55378601
Richard.Thomas@physto.se
Timonen, Raimo S.
Laboratory of Physical Chemistry
University of Helsinki
P. O. Box 55 (A.I. Virtasen aukio 1)
Helsinki, FIN-00014
Finland
Tel: +358-9-1915-0302
Fax: +358-9-1915-0279
raimo.timonen@helsinki.fi
Tsai, Ming-Chang
Institute of Atomic and Molecular Science
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8289
Fax: +886-2-2362-0200
u8825535.ac88g@nctu.edu.tw
Tseng, Shiang Y.
Department of Applied Chemistry
National Chiao Tung University
Hsinchu, 30010
Taiwan
Tel: +886-3-5712121-56551
Fax: +886-3-5723764
yang.ac91g@nctu.edu.tw
Tseng, Chien-Ming
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8268
Fax: +886-2-2362-0200
CMTseng@pub.iams.sinica.edu.tw
Tsung, Jieh-Wen
Department of Physics
National Tsing Hua University
101, Sec. 2, Kuang Fu Road
Hsinchu, 30013
Taiwan
Tel: +886-2-2794-4108
Fax: +886-2-2362-0200
u910619@oz.nthu.edu.tw
Tzeng, Wen Bih
Institute of Atomic and Molecular Science
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8222
Fax: +886-2-2362-0200
wbt@po.iams.sinica.edu.tw
Varberg, Thomas D.
Department of Chemistry
Macalester College
1600 Grand Ave.
St. Paul, MN 55105-1899
USA
Tel: +1-651-696-6468
Fax: +1-651-696-6432
varberg@macalester.edu
Vázquez, Saulo A.
Departamento de Química Física
Facultad de Química
Avda das Ciencias s/n
Santiago de Compostela, 15782
Spain
Tel: +34-981-563100-14228
Fax: +34-981-595012
qfsaulo@usc.es
52
Vilesov, Alexander A.
Department of Chemistry
University of Southern California
920 West 37th Street
Los Angeles, CA 90089
USA
Tel: +1-213-821-2936
Fax: +1-213-740-3972
vilesov@usc.edu
Vilesov, Andrey F.
Department of Chemistry
University of Southern California
920 West 37th Street
Los Angeles, CA 90089
USA
Tel: +1-213-821-2936
Fax: +1-213-740-3972
vilesov@usc.edu
Vilesov, Alla V.
Department of Chemistry
University of Southern California
920 West 37th Street
Los Angeles, CA 90089
USA
Tel: +1-213-821-2936
Fax: +1-213-740-3972
vilesov@usc.edu
Wang, Chia C.
University of California, Berkeley and
Lawrence Berkeley National Laboratory
2308 Warring St Apt 101
Berkeley, CA 94704
USA
Tel: +1-510-495-2412
Fax: +1-510-486-5311
CCWang@lbl.gov
Wang, Chia Y.
Department of Applied Chemistry
National Chiao Tung University
Hsinchu, 30010
Taiwan
Tel: +886-3-5131516
Fax: +886-3-5723764
inporphyrin@yahoo.com.tw
Wang, Li
Dalian Institute of Chemical Physics
457 Zhongshan Road
Dalian, 116023
China
Tel: +86-411-843-79243
Fax: +86-411-846-75584
liwangye@dicp.ac.cn
Wei, Fang
Department of Chemistry
Peking University
Beijing, 100871
China
Tel: +86-10-627-53786
Fax: +86-10-627-51780
fwei@chem.pku.edu.cn
Western, Colin M.
School of Chemistry
University of Bristol
Cantock's Close
Bristol, BS8 1TS
UK
Tel: +44-117-928-8653
Fax: +44-117-952-0612
Willitsch, Stefan
Physical Chemistry Lab.
ETH Honggerberg, HCI E209
Zurich, CH-8093
Switzerland
Tel: +41-1633-4391
Fax: +41-1632-1021
willitsch@xuv.phys.chem.ethz.ch
Wong, Yung-Hao
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8257
Fax: +886-3-2362-0200
wong1225@ms9.hinet.net
53
Wu, Hsing-Chen
Institute of Atomic and Molecular Science
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8250
Fax: +886-2362-0200
pinguu@ms72.url.com.tw
Wu, Chia Yan
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-5407
Fax: +886-3-5722892
d883467@oz.nthu.edu.tw
Wu, Di
Institute of Theoretical Chemistry
Jilin University
Changchun, 130023
China
Tel: +86-431-8498964
Fax: +86-431-8945942
wud@mail.jlu.edu.cn
Wu, Yu Jong
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3346
Fax: +886-3-5722892
d893418@oz.nthu.edu.tw
Wu, Hao-Wei
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8217
Fax: +886-2-2362-0200
sinica21038@yahoo.com.tw
Yang, Sheng-Kai
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-5407
Fax: +886-3-5722892
g923451@oz.nthu.edu.tw
Yang, Tzung R.
Department of Applied Chemistry
National Chiao Tung University
Hsinchu, 30010
Taiwan
Tel: +886-3-5712121-56551
Fax: +886-3-5723764
yang.ac91g@nctu.edu.tw
Yang, Chia-Ming
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3423
Fax: +
g913467@oz.nthu.edu.tw
Yu, Chin-Hui
Department of Chemistry
National Tsing Hua University
101, Sec. 2, Kuang Fu Road
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3411
Fax: +886-3-5721534
chyu@mx.nthu.edu.tw
Yu, Jen-Shiang K.
Dept. Biological Sci. Technol.
National Chiao Tung University
75, Po-Ai Street
Hsinchu, 300
Taiwan
Tel: +886-3-5726111x56943
Fax: +886-3-5729288
jsyu@mail.nctu.edu.tw
54
Zhang, Alan
Department of Chemistry
University of California, Riverside
Riverside, CA 92521-0403
USA
Tel: +1-909-787-4197
Fax: +1-909-787-4713
jingsong.zhang@ucr.edu
Zhang, Guiqiu
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8217
Fax: +886-2-2362-0200
wal5762@yahoo.com.tw
Zhang, Bailin
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8257
Fax: +886-2-2362-0200
blzhang@gate.sinica.edu.tw
Zhang, Kevin
Department of Chemistry
University of California, Riverside
Riverside, CA 92521-0403
USA
Tel: +1-909-787-4197
Fax: +1-909-787-4713
jingsong.zhang@ucr.edu
Zhang, Xu
Department of Chemistry and Biochemistry
University of Colorado
Campus Box 215
Boulder, CO 80309
USA
Tel: +303-492-5406
Fax: +303-492-5894
xu.zhang@colorado.edu
Zhang, Jingsong
Department of Chemistry
University of California, Riverside
Riverside, CA 92521-0403
USA
Tel: +1-909-787-4197
Fax: +1-909-787-4713
jingsong.zhang@ucr.edu
Zhao, Qiuxia
Department of Chemistry
University of California, Riverside
Riverside, CA 92521-0403
USA
Tel: +1-909-787-4197
Fax: +1-909-787-4713
jingsong.zhang@ucr.edu
55
Abrash, Samuel A.
Adam, Allan G.
af Ugglas, M.
Ahmed, K.
Ahmed, Musahid
Akimoto, Hajime
Alam, M. S.
Al-Khalili, A.
Althorpe, Stuart C.
Amaral, G. A.
Andersson, P.
Andrews, Django
Annesley, Chris
Aoiz, F. J.
Appadoo, Dominique R. T.
Arakawa, Hatsuko
Arnold, S. T.
Ashworth, Stephen, H.
Baba, Masaaki
Baek, Dae Youl
Bahati, E.
Bahou, Mohammed
Balaj, O. Petru
Balfour, Walter J.
Balint-Kurti, G. G.
Balteanu, Iulia
Balucani, N.
Banares, L.
Bannister, M. E.
Barbera, Jack
Barr, J.
Bates, S. A.
Bauschlicher, C. W.
Beaud, Paul
Bernath, P.
Beyer, M. K.
Bierbaum, Veronica M.
Bobbenkamp, R.
Boering, Kristie A.
Bondybey, Vladimir E.
Bonhommeau, D.
Braun, J.
Brouard, Mark
Brown, John
Brown, John M.
Burrows, A.E.
Bussery-Honvault, B.
Butler, L. J.
Caponna, G.
Cardenas, R.
Cartechini, L.
Carvajal, Miguel
Casavecchia, P.
A2-19*
B2-11
B2-20, C2-18
C2-05
B2-21
T2*
C1-13*
B2-18
C2-02*
R4
C2-19
M2
B2-03, C2-03
R4*, A1-11, B1-02,
B1-11
A2-09
C1-16
C2-18
A2-11, B2-05
C2-13
C2-13
C2-19
C1-09*
W1
A2-10*, B2-11*
C2-05
W1
B1-01, B1-02
R4, A1-11, B1-02,
B1-11
C2-19
M2
R4
A2-18
B2-09
A2-04
A2-09*, B2-09*
W1
B2-17
B1-02
A1-02
W1*
W4
M6
R3*
T3
A2-10, A2-11*
B2-09
B1-02
B1-05, C1-05*
B1-01, B1-02, C1-01,
C1-02
A2-18
B1-02
Castillo, J. F.
Chakraborty, T.
Chang, Bor-Chen
Chang, Chih-Wei
Chang, Chushuan
Chang, Wei-Zhong
Chekhlov, O. V.
Chen, Chun-Cing
Chen, Hongbing
Chen, Hui-Fen
Chen, I-Chia
Chen, Kan-Sen
Chen, Kuo-mei
Chen, Wei-Jan
Chen, Wei-Kan
Chen, Yit-Tsong
Cheng, C.-H.
Cheng, Chao Han
Cheng, Mu-Jeng
Cheng, Po-Yuan
Chervenkov, S.
Chiang, Chia-Chen
Chiang, Su-Yu
Choi, Jong-Ho
Chou, Chun-Pang
Chou, Po-Han
Chou, Sheng-Lung
Chou, Yung-Ching
Chu, Li-Kang
Chu, San-Yan
Cireasa, D. R.
Clar, Justin
Clark, James
Cody, Regina J.
Cohen, Jodi
Colin, Reginald
Cong, Shu-Lin
Continetti, Robert E.
Curl, Robert F.
Dagdigian, Paul J.
Dam, N. J.
Davey, James B.
de Goey, L. P. H.
Delaney, Cailin
Deskevich, Mike
Diau, Eric Wei-Guang
Dick, Bernhard
Djurić, N.
Doi, Atsushi
Dong, Feng
162
A2-07
B1-01*, B1-02*,
C1-01*, C1-02*
A1-11*, B1-11*,
M6
A2-03
A1-16*
C1-06*
A2-03*
B2-05
C2-21
T3
B1-09, B2-16*
M5*, A1-08, A1-15,
B1-15, B2-13, C1-10
C2-06
A2-08*
C2-06
A1-10*
C2-21*
A1-15
B1-15
C1-14*
A1-10, C1-11
M6
B1-16
A2-15
M7*
C2-16, C2-17*
B2-16
B1-13*
M5, A2-13*, B2-13*
B2-02
C1-14
B1-10
A2-19
M3
B1-12
A2-19
B2-04
B1-17
A1-01*
T3*
B2-06*
A2-06
C2-07
A2-06
A2-19
C1-17
A1-16, B1-16
B1-08
B2-18, B2-20
C2-13
C1-17
Dulick, M.
Dung, Tzan-Yi
Dunn, G. H.
Dyakov, Yuri A.
Dyke, John M.
Ebata, Takayuki
Ehlerding, A.
Elliott, N. L.
Ellison, G. Barney
Endo, Yasuki
Eskola, Arkke
Evertsen, R.
Fan, Haiyan
Fernandez-Ramos, A.
Fink, E. H.
Fitzpatrick, J. A. J.
Fujii, Asuka
Fujimura, Yo
Geballe, T. R.
Georgiev, S.
Geppert, W. D.*
Gerber, Thomas
Gordon, Iouli
Graham, W. R. M.
Greenslade, Margaret E.
Guss, Joseph
Haber, Louis
Halberstadt, Nadine
Han, Huei-Lin
Han, Jiaxiang
Han, Ke-Li
Hancock, G.
Hao, Xi-Yun
Hardimon, Sarah
Hattori, T.
He, Guo-Zhong
He, Sheng-Gui
Heaven, Michael C.
Hela, P. G.
Hellberg, F.
Hepburn, John
Higashiyama, Tomohiko
Hirota, Eizi
Ho, Jr-Wei
Hodges, Philip J.
Honma, Kenji
Honvault, P.
Hougen, Jon T.
Hsu, Hsu Chen
Hsu, Hui-Ju
Hsu, Yen-Chu
Hu, Qichi
Hu, Shuiming
Hu, Shui-Ming
Huang, C. L.
Huang, Cheng-Liang
Huneycutt, A. J.
Hutson, Jeremy M.
Imai, Yoshiyuki
Innocenti, Fabrizio
Ionescu, Ionela
Ishida, Masayuki
Ishikawa, Haruki
Jacox, Marilyn E.
Jakubek, Zygmunt J.
Janata, E.
Jensen, Per
Jensen, Roy H.
Jochnowitz, Evan B.
Juanes-Marcos, Juan Carlos
Kable, Scott
Kajimoto, Okitsugu
Kalhouri, S.
Kanamori, H.
Kasahara, Shunji
Kato, Hajime
Kato, Shuji
Katoh, Kaoru
Kensy, Uwe
Kerenskaya, Galina
Kim, Heong Hyun
Knopp, Gregor
Kobayashi, Kaori
Konen, Ian M.
Krisch, M. J.
Kumae, Takashi
Kung, A. H.
Kurniawan, Fendi
Lai, Ta-Jen
Laperle, Ghristopher, M.
Larsson, M.
B2-09
A1-08
B2-18
A1-03, A1-07*, B1-03
B2-15, C2-15
C2-08
B2-18, B2-20, C2-18*,
C2-19
B2-05
A2-17, B2-17
A2-01, B2-01*, C2-01
A1-12
A2-06
B2-03, C2-03
A1-11
A2-05
B2-05
C2-08*
C1-08*
B2-18
M6
B2-20*, C2-18, C2-19
A2-04
A2-09
A2-18*
C2-07
C1-15*
M3
W4*
B2-02*
T3
B1-17*
A1-17
A1-14, B1-14
B2-10
B2-19
B1-17
A2-21
F1*
A1-15*
B2-18, B2-20, C2-18,
C2-19
C2-20*
C1-04
C2-01
A1-10, C1-11*
A2-11
C1-04*
B1-02
M5, C2-14
C1-03
A2-03
F4*, A2-13, C2-06
C2-20
T3
Launay, J.-M.
Lee, P. C.
Lee, Sheng-Jui
Lee, Shih-Huang
Lee, Yin-Yu
Lee, Yuan T.
Lee, Yuan-Pern
Leone, Stephen R.
Leonori, F.
Lester, Marsha I.
Li, Eunice X. J.
Li, Ru-Jiao
163
A2-21*
A1-13
M5, A1-03, C2-14*
B2-18
F2*
C1-08
B2-15
B2-03, C2-03
C1-04
B2-08*
A2-16*
C2-11
C1-13
A2-07*
B2-11
A2-17
C2-02
C1-15
C1-08
B2-18
A2-14*
C2-13
C2-13*
B2-17
A2-01*, C2-01*
B1-08
F1
B2-21
A2-04
A2-02*
B2-07, T5
B1-05, C1-05
C1-16*
M5, C2-06
A2-15
C1-11
A1-01
B2-18*, B2-20, C2-18,
C2-19
B1-02
B2-14
C1-10*
A1-05*, A1-08
A1-08*
A1-02, A1-03, A1-05,
A1-07, A1-08, B1-03
A1-09, B1-09, B1-13,
B2-02, B2-04, B2-16,
C1-09, C2-04, C2-16,
C2-17
M3*
B1-01, C1-01
T5*, B2-07, C2-07*
T5, B2-07
A1-14, B1-14
Li, Runhua
Li, Zhi-Ru
Liao, Yean-An
Lin, Chia-Shih
Lin, Hai
Lin, I-Feng
Lin, Jim J.
Lin, M. C.
Lin, Ming-Fu
Lin, S. H.
Lin, Sheng Hsien
Lineberger, W. Carl
Ling, Ching-Yao
Liu, An-Wen
Liu, Chen-Lin
Liu, Ching-Ping
Liu, Kopin
Liu, Kuan Lin
Liu, Suet-Yi
Liu, Y.
Lo, Wen-Jui
Luh, Wei-Tzou
Luo, Chu-Yung
Luo, Liyang
Luther, Klaus
Maier, John P.
Mann, Jennifer E.
Marques, Jorge M. C.
Marshall, Mark D.
Martínez-Núñez, Emilio
Matsui, H.
McCall, B. J.
McCoy, Anne
McCunn, L. R.
Mebel, Alexander M.
Meijer, Gerard
Merer, Anthony J.
Merkt, Frédéric
Mikami, Naohiko
Millar T. J.
Miller, Terry A.
Mitsutani, Kazuya
Miyazaki, Mitsuhiko
Moise, A.
Momose, Takamasa
Morrison, M.
Müller, Astrid
Muntean, Felician
Muramoto, Yasuhiko
Nakhate, Sanjay
Neau, A.
Nee, J. B.
Nesbitt, David J.
Nesbitt, Fred L.
Neumark, Daniel M.
Neusser, H. J.
Ni, Chi-Kung
B2-11
A1-14, B1-14*
C2-06
A2-03
A2-07, A2-21
A2-15*
R1, A1-02*, A1-06,
A1-08, A2-13, B1-06
T4*, A1-13, B1-13
B1-03*
A1-07
A1-03, B1-03
M2*
B1-16
A2-21
C1-03*, C2-14
B2-04*, C2-04*
R1*, A1-06, B1-06,
C1-06
B1-15*
B1-09
B1-05
B2-16
C2-09*
C1-06
B1-16*
C1-12*
F5*
A1-01
B1-07
C2-07
A1-11, B1-07*, C1-07
B2-19*
B2-18
M2
B1-05*, C1-05
A1-03, A1-07
M4*, A2-20
A2-12*, C2-06
W2*, B2-15, C2-15
B2-08, C2-08
B1-05, B2-20, C1-05
B2-12*
C1-08
C2-08
B1-10
W5*
A1-17*
M3
M2
B2-08
C2-11
B2-18
B2-14*
C1-17*
Nimlos, Mark R.
Nizamov, Boris
Novotny, O.
Obernhuber, Thorsten
O'Brien, James J.
O'Brien, Leah C.
Oguchi, T.
Österdahl, F.
Oum, Kawon
Paál, A.
Pan, Wan-chun
Parker, David H.
Payne, Walter A.
Peers, J. R. D.
Perri, Mark J.
Peterka, Darcy S.
Petrignani, A.
Pettersson, J. B. C.
Pimentel, Andre S.
Pino, G. A.
Plenge, Jürgen
Pollack, Ilana B.
Radi, Peter P.
Ram, R. S.
Ramsay, D. A.
Rao, B. S. M.
Rathbone, Jeff
Reid, Scott A.
Rittby, C. M. L.
Rixon, S. J.
Robbins, D. L.
Rosen, S.
Rowland, F. Sherwood
Roy, Robert J.
Sadasivan, Shaji
Saito, Shuji
Sanford, Todd
Saunders, M.
Saykally, R. J.
Schatz, George, C.
Schnupf, Udo
Seetula, Jorma
Segoloni, E.
Sekiguchi, Kentaro
Semaniak, J.
Shayesteh, Alireza
Shephard, Scott A.
Shih, H.-T.
164
B1-12
B2-21
M6*
M5, R5*, A1-03
A1-07, B1-03, C1-03,
C2-14
A2-17
B2-06
B2-18
B1-08
C2-10*
B2-10*, C2-10
B2-19
B2-18, B2-20, C2-18
C1-12
B2-18
A1-08
B1-06
B1-12
A2-12
A1-02
B2-21
C2-19
C2-19
B1-12*
R4
M3
T5, B2-07*
A2-04*
B2-09
A2-05*
C1-13
M2
B2-03*, C2-03*, C2-04
A2-18
A2-12
A2-18
C2-19
T1*
C2-12
C2-06
A2-02
M2
A1-17
B2-18
M8*
F1
A1-12
B1-01, B1-02, C1-01,
C1-02
C1-12
B2-18, B2-20, C2-18
A2-09
B2-11
A1-15
Viel, A.
Viggiano, A. A.
Vilesov, Andrey F.
Volpi, G. G.
Wallace, Lloyd
Wang, Bing-Qiang
Wang, Chia C.
Wang, Jinguo
Wang, N. S.
Wang, P.
Wang, T. Y.
Western, C. M.
Whitney, Erin
Willitsch, Stefan
Wu, Chia-Yan
Wu, Di
Wu, Hsing-Chen
Wu, Malcom
Wu, Yu-Jong
Xin, Ju
Xu, Z. F.
Yang, Chia-Ming
Yang, J. C.
Yang, Sheng-Kai
Yang, Xueming
Yang, Yi-Han
Yin, Hong-Ming
Yoshida, K.
Yuan, Yan
Yurchenko, Sergei N.
Zachwieja, Mirek
Zhang, Bailin
Zhang, Guiqiu
Zhang, Jingsong
Zhang, Xu
Zhaunerchyk, V.
Zheng, Jing-Jing
Zhou, Jingang
Zhou, Weidong
Zhu, Qing-Shi
Zhu, R. S.
Zolot, Alex
Shiu, Vincent W. C.
Shu, J.
Siglow, K.
Simard, Benoit
Skodje, Rex T.
Slenczka, Alkwin
Soldan Pavel
Staicu, A.
Stanton, John F.
Steimle, Timothy C.
Stranges, D.
Suma, Kohsuke
Sumiyoshi, Yoshihiro
Sun, Chia-Chung
Sun, Ju-Long
Suzuki, Toshinori
Tamada, Hisashi
Tang, Kuo-Chun
Tang, Sheunn-Jiun
Taylor, Mark
ter Meulen, J. J.
Teslja, Alexey
Thiel, Walter
Thomas, R. D.
R1, A1-06, B1-06*
B1-05, C1-05
M6
C2-11*
R2*
B1-08*
F2
A2-06
A2-17
F3*
B1-01
B2-01
A2-01, B2-01, C2-01
A1-14, B1-14
B1-17
M1*
C1-08
B1-15
A2-13
M2
A2-06*, B1-10*
B2-06
A2-07
B2-18, B2-20, C2-18,
C2-19*
Thompson, Warren E.
A2-16
Thweatt, Daivd
T3
Timonen, Raimo
A1-12*
Torres, I.
R4
Troya, Diego
M8
Tseng, Chien-Ming
A1-03*, C2-21
Tseng, S. Y.
A1-13*
Tulej, Marek
A2-04
Ueno, Taketoshi
A2-01
van de Meerakker, S. Y. T.
A2-20*
van der Zande, W. J.
C2-19
van Oijen, J. A.
A2-06
van Wyngarden, Annalise, L. A1-02
Vane, C. R.
C2-19
Vanhaecke, N.
A2-20
Varberg, Thomas D.
A2-11, C2-12*
Varne, Mychel Elizabeth
A2-17
Vázquez, Saulo A.
A1-11, B1-07, C1-07*
165
W4
C2-18
W3*
B1-01, C1-01, C1-02
A2-10
A1-14, B1-14
B2-21*
C2-13
A1-13
M6
A1-13
B2-05*, C2-05*
C1-17
B2-15*, C2-15*
A1-09*, B1-09
A1-14*, B1-14
C2-21
B1-06
A1-09, C2-16*, C2-17
B2-03, C2-03
T4, A1-13
C1-11
B2-14
B1-09*
A1-08
C2-21
B1-17
A2-14
A1-04, B1-04
A2-07
C2-11
R1, A1-06*
C2-06*
A1-04*, B1-04*
A2-17*, B2-17*
C2-18, C2-19
A2-21
R1
A1-04, B1-04
A2-21
T4
C1-17
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三十位碩士，
四十位工程師，鼎力支持。
為臺灣儀器設備自製化的理想而努力。
--------------------------------------------------------------------------------------------------------------------------------------
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1. 電 漿 設 備
2. 真 空 產 品
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胡 餘 東
166
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Taking Dye Lasers
To New Levels
• Simple access to deep UV
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• Linewidths as narrow as 0.03 cm-1
Quanta-Ray/Sirah system includes the highest quality laser optics, the latest
innovations in resonator design and full computer control. In addition the perfect
match of Sirah’s short dye laser cavity with longer Nd:YAG pulses from
Quanta-Ray gives rise to narrower linewidth.
• High power capability to 260 mJ/pulse With many performance enhancing options to choose from, a Quanta-Ray/Sirah
•Conversion efficiencies to 28%
system can deliver millijoules of pulse energy from UV wavelengths as short as
• Full computer control
189 nm to 10 microns in the IR. And with linewidths as narrow as 0.03 cm-1,
a Quanta-Ray/Sirah dye laser system is perfect for high-resolution applications
such as state-to-state chemistry.
SCHMIDT SCIENTIFIC Taiwan Ltd.
實密科技股份有限公司
http://www.schmidt.com.tw
HsinChu Office
Kaohsiung Office
300新竹市公道五路二段120號4樓之6
807高雄市三民區九如一路502號15樓之1
4F-6, No.120, Sec.2, Gongdaowu Rd.,
1, 15F, No.502, Chiuzhu-I Rd, Sanming District,
Hsinchu, 300, Taiwan(R.O.C.)
Kaohsiung, 807, Taiwan (R.O.C.)
Tel: +886-3-5166388 Fax: +886-3-5166389
Tel: +886-7-3838559 Fax: +886-7-3843518
168
169
Programme of the 27th International Symposium on Free Radicals
Date
Time
08:30−09:10
09:10−09:50
09:50−10:20
10:20−11:00
11:00−11:40
11:40−12:20
12:30−14:00
14:00−14:40
14:40−15:20
15:20−15:50
15:50−16:30
16:30−17:10
17:10−17:50
18:00−19:30
19:30−20:30
20:30−22:30
July 25
Sunday
July 26
Monday
July 27
Tuesday
July 28
Wednesday
July 29
Thursday
July 30
Friday
Chair: YP Lee
Chair: SH Lin
Chair: Miller
Chair: Hepburn
Chair: Nesbitt
Opening: YT Lee
T1 Rowland
W1 Bondybey
R1 Liu
F1 Heaven
M1 Suzuki
T2 Akimoto
W2 Merkt
R2 Skodje
F2 Hutson
Coffee Break
Coffee Break
Coffee Break
Coffee Break
Chair: Larsson
Chair: ter Meulen
Chair: Jacox
Chair: Butler
Chair: Merer
M2 Lineberger
T3 Curl
W3 Vilesov
R3 Brouard
F3 Steimle
M3 Leone
T4 MC Lin
W4 Halberstadt
R4 Aoiz
F4 Hsu
M4 Meijer
T5 Lester
W5 Momose
R5 Ni
F5 Maier
Lunch (B1F, Fu-Chuan Room)
Chair: Colin
Box Lunch
Lunch (B1F)
1-min Oral: C1 & C2
M5 Chen
IAMS
Chair: Zhang
Tour to
Lab Tour
M6 Neusser
Poster Presentations Conference Tour
Hsinchu
(depart at 14:00 W1~W5, R1~R5
(depart at 13:10
Registration
Coffee Break
(depart at 14:00
from the front F1~F5
from the front
(15:00~21:00) Chair: Continetti
entrance)
from the front
entrance)
(10F)
M7 Choi
C1-01~C1-17
entrance)
or
M8 Schatz
C2-01~C2-21
Free
Symposium Photo
Dinner at 17:30
Dinner (B1F)
Dinner (B1F) (BBQ at Y-S Club)
1-min Oral: A1 & A2 1-min Oral: B1& B2
Cultural Evening Banquet at 18:30
Reception
(12F)
(at Taipei EYE)
(1F)
Chair: Dagdigian
Chair: Shida
(Skylounge)
(Grand Garden) Poster Presentations Poster Presentations (buses depart at
M1~M8
T1~T5
19:45 from
A1-01~A1-17
B1-01~B1-17
Yuan-Shan Club)
A2-01~A2-21
B2-01~B2-21
Taking Dye Lasers
To New Levels
• Simple access to deep UV
and mid-IR
• Linewidths as narrow as 0.03 cm-1
Quanta-Ray/Sirah system includes the highest quality laser optics, the latest
innovations in resonator design and full computer control. In addition the perfect
match of Sirah’s short dye laser cavity with longer Nd:YAG pulses from
Quanta-Ray gives rise to narrower linewidth.
• High power capability to 260 mJ/pulse With many performance enhancing options to choose from, a Quanta-Ray/Sirah
•Conversion efficiencies to 28%
system can deliver millijoules of pulse energy from UV wavelengths as short as
• Full computer control
189 nm to 10 microns in the IR. And with linewidths as narrow as 0.03 cm-1,
a Quanta-Ray/Sirah dye laser system is perfect for high-resolution applications
such as state-to-state chemistry.
SCHMIDT SCIENTIFIC Taiwan Ltd.
實密科技股份有限公司
HsinChu Office
Kaohsiung Office
300新竹市公道五路二段120號4樓之6
807高雄市三民區九如一路502號15樓之1
4F-6, No.120, Sec.2, Gongdaowu Rd.,
1, 15F, No.502, Chiuzhu-I Rd, Sanming District,
http://www.schmidt.com.tw
Hsinchu, 300, Taiwan(R.O.C.)
Kaohsiung, 807, Taiwan (R.O.C.)
Tel: +886-3-5166388 Fax: +886-3-5166389
Tel: +886-7-3838559 Fax: +886-7-3843518
Important Information
Registration and Symposium Office Hours
The symposium office will be located in Lan Tin on the southwestern end of the 10th floor
(see map on page 23). It will be open 15:00−21:00 on July 25 (Sunday), 08:00−13:00 and
14:00−1700 on July 26 (Monday), and 08:00−13:00 on July 27−30 (Tuesday–Friday).
Please register at the Symposium office during these office hours.
Reception (July 25, Sunday)
A buffet-style dinner reception will be held in the Grand Garden (west end of the Lobby
level) from 18:00 to 22:00. Please bring your invitation card and proceed directly to the
Spring Room on the southern side of the Grand Garden. Please see the map on page 22.
Scientific Programmes
All the scientific programme is held on the 10th floor of the Grand Hotel. The lecture
sessions and oral briefs before poster sessions all take place in the Auditorium. The
posters are located in the Chang-Chin (Evergreen) Room and the Song-Bo (Pine) Room
on the west side of the Auditorium. Please refer to the floor plan on page 23.
Meals
You will receive tickets for meals, which you need to enter the dining room. Breakfast is
included in the room charge and is served between 06:30 to 10:00 at the Grand Garden
(west end of the Lobby level). You should receive tickets for breakfast upon checking in
the Grand Hotel, and tickets for other meals upon registration at the Symposium Office
on 10F. Lunch and dinner are served in the Fu-Chuan Room (B1F) except as follows:
July 28 (Wednesday) – Mongolian BBQ at the Yuan Shan Club, July 29 (Thursday) – box
lunch to be distributed outside the Auditorium after the morning session, and July 29
(Thursday) − Symposium Banquet at the Kung-Lung Skylounge (12F).
Invited Oral Presentation
Overhead projectors and PC computers (Windows XP or 2000/MS-Office/CD-ROM/
USB port) connected to a multimedia projector will be available. Please upload your files
or connect your computer 10 min before each session begins. Please keep your talk
within 30−35 min to allow 5−10 min for discussion. Please use large fonts for your
presentation because the Auditorium has large theatrical seating. You are encouraged to
mount a poster or a copy of PowerPoint slides of your talk for further discussion; the
identification number of your poster is the same as that of your oral presentation.
1
Posters
The size of the poster board is 90 cm (H) × 180 cm (W). All posters should be mounted
before 16:00 on July 26 (Monday), remain posted until noon July 29 (Thursday), and be
dismounted before midnight July 29 (Thursday). Each poster session will begin with a
brief oral presentation, 1 minute for each poster, in the Auditorium. Please prepare less
than 3 transparencies. Only overhead projectors, but not multimedia projectors, are used
in these briefing sessions. To save time, the next presenter should move to the front
before his or her turn.
Poster Identifications
XY - ZZ
Session
Room No.
Poster Number
X = A : July 26 (Monday) evening, 19:30−22:30
X = B : July 27 (Tuesday) evening, 19:30−22:30
X = C : July 28 (Wednesday) afternoon, 14:00−17:00
Y = 1 : Chang-Chin Room
Y = 2 : Song-Bo Room
Symposium Photo (July 26, Monday)
A symposium photograph will be taken on 17:20, July 26 (Monday). Please proceed to
the front of the hotel after the lecture. Accompanying persons are encouraged to join this
activity.
Lab Tour to IAMS (July 27, Tuesday)
Please register before 12:00 July 26 (Monday) if you have not done so. Meet at the lobby
at 14:00 on July 27 (Tuesday). Visit Chemical Dynamics and Spectroscopy Groups of the
Institute of Atomic and Molecular Sciences, Academia Sinica, located on the campus of
National Taiwan University. Buses depart from IAMS for the Grand Hotel on 17:00.
Cultural Evening on July 28 (Wednesday)
We shall begin at 17:30 with a Mongolian BBQ dinner at the Yuan Shan Club located
beside the Grand Hotel (see map on p. 22 or 24). After dinner, at 19:45 buses will take us
to the Taipei EYE Theater (http://www.taipeieye.com/eng/) where we shall enjoy an
evening of authentic Taiwanese and Chinese traditional performances beginning at 20:30.
The programme includes singing and dancing of aboriginal tribes and a Peking opera.
2
Before the performance and during the intermission, there are interactive activities and
you shall have opportunities to see how performers make up and how they play
traditional Chinese instruments. English subtitles are provided. The performance lasts
~100 min.
Conference Tour (July 29, Thursday)
Buses will leave at 13:10 from the Grand Hotel. The National Palace Museum
(http://www.npm.gov.tw/english/index-e.htm) contains the world’s largest collection of
Chinese art treasures. Guided tours in several groups will be provided. Buses depart from
the Museum at 17:00.
Conference Banquet (July 29, Thursday)
The conference banquet begins at 18:30 at the Kung-Lung Skylounge on the 12th floor. It
will be a traditional ten-course round-table banquet. The banquet speaker is Professor Jon
Hougen.
Lab Tour to Hsinchu (July 30, Friday)
Please register before 12:00 July 28 (Wednesday) if you have not done so; this tour is
limited to 50 persons. Buses depart on 14:00, July 30 (Friday). The ride lasts ~1 h. Visit
the National Synchrotron Radiation Research Center and the Laser Chemistry
Laboratories of the National Tsing Hua University. Have dinner at a local buffet-style
seafood restaurant and return to the Grand Hotel ~22:30.
For those who have an evening flight on July 30, we can arrange taxis to take you to the
airport (~50 min ride from Hsinchu) after visiting National Tsing Hua University. Please
arrange with the Symposium Office.
Access to Internet
Access to a rapid internet service (ADSL) is available from your room, for which the
charge is NT$500/day. Computers of limited number will be available in the office area
for internet access during office hours. If possible, we will arrange a few wireless access
points on the 10th floor so that you can use your notebook to gain access.
Tours for Accompanying Persons
The tours listed on page 25 are provided by Edison Travel Service (886-2-25635313,
25634621, 25416785, and 25373838, http://www.edison.com.tw/) and administered by
the Grand Hotel (ext. 1810 and 1811). If you did not indicate your choices on your
registration form but would like to join these tours, please contact our staff in the
Symposium Office and pay the regular fare. You may also take the tour at a date different
3
from what we indicated below; please contact the Grand Hotel directly. All tours depart
from the custom service desk at the lobby. Please note that the Symposium uses a tour
voucher different from that of the Grand Hotel.
Shuttle Bus between the Grand Hotel and CKS Airport
The Toward You Air Bus Corp. (http://www.airbus.com.tw, 0800-088-626 or (02)26309976) now operates a shuttle bus (about 40 seats) between CKS airport and the Grand
Hotel. Fares are NT$100 for adults and NT$50 for children or adults over 65. The trip
takes about 40 to 60 minutes, depending on the traffic. Under normal circumstances you
need no reservation. For updated information, please contact the hotel concierge at ext.
1810. The present schedules are as follows:
From Hotel Main Entrance
From CKS Terminal 1
From CKS Terminal 2
06:30
07:30
07:20
07:30
08:30
08:20
09:30
10:30
10:20
10:30
11:30
11:20
12:30
13:30
13:20
13:30
14:30
14:20
15:30
16:30
16:20
16:30
17:30
17:20
18:30
19:30
19:20
Symposium Shuttle Bus to CKS Airport
A few free shuttle buses will be arranged to go to CKS airport from the Grand Hotel on
July 30 (Friday) and July 31 (Saturday) at times not covered by the above Air Bus
schedule. Please read the schedule at the conference desk and register before 12:00 July
28 (Wednesday). If the bus schedule does not match with your flight, please arrange a
taxi with the Grand Hotel (~NT$1000).
Special Notice on Coffee Breaks
Please note that it is not permitted to bring food and beverages into the Auditorium. The
coffee breaks will take place in the corridors west of the Auditorium. Because space is
limited, please move to the Chang-Chin Poster Room after you obtain your beverage or
food.
4
Programme of the 27th International Symposium on Free Radicals
July 25
Sunday
08:30−09:10
09:10−09:50
09:50−10:20
11:00−11:40
11:40−12:20
12:30−14:00
14:40−15:20
15:20−15:50
15:50−16:30
16:30−17:10
17:10−17:50
18:00−19:30
19:30−20:30
20:30−22:30
July 27
Tuesday
July 28
Wednesday
July 29
Thursday
July 30
Friday
Chair: YP Lee
Chair: SH Lin
Chair: Miller
Chair: Hepburn
Chair: Nesbitt
Opening: YT Lee
T1 Rowland
W1 Bondybey
R1 Liu
F1 Heaven
M1 Suzuki
T2 Akimoto
W2 Merkt
R2 Skodje
F2 Hutson
Coffee Break
10:20−11:00
14:00−14:40
July 26
Monday
Coffee Break
Coffee Break
Coffee Break
Coffee Break
Chair: Larsson
Chair: ter Meulen
Chair: Jacox
Chair: Butler
Chair: Merer
M2 Lineberger
T3 Curl
W3 Vilesov
R3 Brouard
F3 Steimle
M3 Leone
T4 MC Lin
W4 Halberstadt
R4 Aoiz
F4 Hsu
M4 Meijer
T5 Lester
W5 Momose
R5 Ni
F5 Maier
Lunch (B1F, Fu-Chuan Room)
Chair: Colin
Box Lunch
Lunch (B1F)
1-min Oral: C1 & C2
M5 Chen
IAMS
Chair: Zhang
Lab Tour
Tour to
Poster Presentations Conference Tour
(depart at 13:10
(depart at 14:00 W1~W5, R1~R5
Hsinchu
Registration
Coffee Break
from the front
from the front F1~F5
(depart at 14:00
(15:00~21:00) Chair: Continetti
entrance)
entrance)
from the front
(10F)
M7 Choi
C1-01~C1-17
entrance)
or
M8 Schatz
C2-01~C2-21
Free
Symposium Photo
Dinner at 17:30
Dinner (B1F)
Dinner (B1F) (BBQ at Y-S Club) Banquet at 18:30
(12F)
1-min Oral: A1 & A2 1-min Oral: B1& B2
Cultural Evening
Reception
(Skylounge)
(at Taipei EYE)
(1F)
Chair: Dagdigian
Chair: Shida
(Grand Garden) Poster Presentations Poster Presentations (buses depart at
M1~M8
T1~T5
19:45 from
A1-01~A1-17
B1-01~B1-17
Yuan-Shan Club)
M6 Neusser
A2-01~A2-21
B2-01~B2-21
Programme for Accompanying Persons
July 25
Sunday
July 26
Monday
08:30−09:10
09:10−09:50
09:50−10:20
Tour 1:
Taipei City
Tour
10:20−11:00
11:00−11:40
11:40−12:20
12:30−14:00
19:30−20:30
20:30−22:30
Tour 3:
Cultural Tour
Tour 8:
Taroko (Marble)
Gorge Tour
July 28
Wednesday
July 29
Thursday
Tour 5:
Yangmingshan
National Park &
Hot-Spring Tour
Tour 7:
Northern Coast
Tour
Lunch (B1F, Fu-Chuan Room)
14:00−14:40
14:40−15:20
15:20−15:50
15:50−16:30
16:30−17:10
17:10−17:50
18:00−19:30
July 27
Tuesday
Registration
(15:00~21:00)
(10F)
Tour 2:
Folk Art
Tour
Symposium Photo
Dinner (B1F)
Tour 4:
Wulai Aboriginal
Village Tour
IAMS Lab Tour
Dinner (B1F)
Reception
(1F)
(Grand Garden)
5
Tour 6:
Chiufen Village &
Northeast Coast
Tour
Box Lunch
Conference Tour
(depart at 13:10
from the front
entrance)
Dinner at 17:30
(BBQ at Y-S Club) Banquet at 18:30
(12F)
Cultural Evening
(Skylounge)
(at Taipei EYE)
(buses depart at
19:45 from
Yuan-Shan Club)
July 30
Friday
Coffee Break
Lunch (B1F)
Tour to
Hsinchu
(depart at 14:00
from the front
entrance)
Scientific Programme and Symposium Schedule
Monday, 26 July, 2004
SESSION 1
Chair: Y.-P. Lee, National Tsing Hua University, Hsinchu, Taiwan
08:30 – 09:10 Opening Address - Y. T. Lee, Academia Sinica, Taipei, Taiwan
09:10 – 09:50 M1: T. Suzuki, RIKEN, Wako, JAPAN (recipient of Broida Award)
Chemical Dynamics Studied by Time-Resolved Photoelectron Imaging
09:50 – 10:20 interval for refreshments
SESSION 2
Chair: M. Larsson, Stockholm University, Stockholm, Sweden
10:20 – 11:00 M2: W. C. Lineberger, JILA / University of Colorado, Boulder, CO, USA
Time Resolved Solvent Rearrangement Dynamics
11:00 – 11:40 M3: S. R. Leone, University of California, Berkeley, CA, USA
Ultrafast X-Rays: Time-Resolved Photoelectron Processes in Molecular
Dissociation
11:40 – 12:20 M4: G. Meijer, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin,
Germany & FOM Institute for Plasmaphysics Rijnhuizen, Nieuwegein, The
Netherlands
Manipulation of Molecules with Electric Fields
12:30 – 14:00 Lunch (Fu-Chuan Room, B1F)
SESSION 3
Chair: R. Colin, Universite Libre de Bruxelles, Brussels, Belgium
14:00 – 14:40 M5: I-C. Chen, National Tsing Hua University, Hsinchu, Taiwan
Rotationally Resolved Spectra of Transitions Involving Motion of the
~
~
Methyl Group of Acetaldehyde in the System A 1A″− X 1A′
14:40 – 15:20 M6: H. J. Neusser, Technische Universität München, Garching, Germany
High Resolution Mass Selective UV Spectroscopy of Molecules and
Clusters
15:20 – 15:50 interval for refreshments
6
SESSION 4
Chair: R. E. Continetti, University of California, San Diego, CA, USA
15:50 – 16:30 M7: J.-H. Choi, Korea University, Seoul, Korea
Reaction Dynamics of Atomic Oxygen with Hydrocarbon Radicals
16:30 – 17:10 M8: G. C. Schatz, Northwestern University, Evanston, IL, USA
Theoretical Studies of Reactions of Hyperthermal O(3P)
17:10 – 17:50 Symposium Photo
18:00 – 19:30 Dinner (Fu-Chuan Room, B1F)
SESSION 5
Chair: P. J. Dagdigian, Johns Hopkins University, Baltimore, MD, USA
19:30 – 20:30 Brief oral presentations of posters: Sessions A1 & A2 (Auditorium)
20:30 – 22:30 Poster presentations
A1-01 to A1-17, M1 to M8 (Chang-Chin Room)
A2-01 to A2-21 (Song-Bo Room)
7
Tuesday, 27 July, 2004
SESSION 1
Chair: S. H. Lin, IAMS, Academia Sinica, Taipei, Taiwan
8:30 – 9:10
T1: F. S. Rowland, University of California, Irvine, CA, USA
Hydrocarbons in the Atmosphere
9:10 – 9:50
T2: H. Akimoto, Frontier Res. Sys. for Global Change, Yokohama, Japan
Atmospheric Measurements of OH and HO2 Radicals in a Marine
Boundary Layer
9:50 – 10:20
SESSION 2
10:20 – 11:00
interval for refreshments
Chair: H. J. ter Meulen, Univ. of Nijmegen, Nijmegen, The Netherlands
T3: R. F. Curl, Rice University, Houston, TX, USA
Infrared Laser Spectroscopy and Chemical Kinetics of Free Radicals
11:00 – 11:40
T4: M. C. Lin, Emory University, Atlanta, GA, USA
Ab Initio Studies of Free Radical Reactions of Interest to Atmospheric
Chemistry
11:40 – 12:20
T5: M. I. Lester, University of Pennsylvania, Philadelphia, PA, USA
Significant OH Radical Reactions in the Atmosphere: A New View
12:30 – 14:00 Lunch (Fu-Chuan Room, B1F)
Meeting of the International Organizing Committee (Rm. 102, 1F)
14:00 – 17:50
IAMS Laboratory Tours
18:00 – 19:30 Dinner (Fu-Chuan Room, B1F)
SESSION 3
Chair: T. Shida, Kanagawa Institute of Technology, Kyoto, Japan
19:30 – 20:30
Brief oral presentations of posters: Sessions B1 & B2 (Auditorium)
20:30 – 22:30
Poster presentations
B1-01 to B1-17, T1 to T5 (Chang-Chin Room)
B2-01 to B2-21 (Song-Bo Room)
8
Wednesday, 28 July, 2004
SESSION 1
8:30 – 9:10
Chair: T. A. Miller, Ohio State University, OH, USA
W1: V. E. Bondybey, Technische Universität München, Garching,
Germany & University of California, Irvine, CA, USA
Free Electrons: The Simplest Free Radicals of them All
9:10 – 9:50
W2: F. Merkt, ETH Zürich, Zürich, Switzerland
High-Resolution Photoelectron Spectroscopic Studies of Ions and
Radicals
9:50 – 10:20
SESSION 2
10:20 –11:00
interval for refreshments
Chair: M. E. Jacox, NIST, Gaithersburg, MD, USA
W3: A. F. Vilesov, Univ. of Southern California, Los Angeles, CA, USA
Helium Droplets as a Unique Nano-Matrix for Molecules and Molecular
Aggregates
11:00 – 11:40
W4: N. Halberstadt, CNRS & Univ. Paul Sabatier, Toulouse, France
Non-adiabatic Dynamics of Ionized Neon Clusters inside Helium
Nanodroplets
11:40 – 12:20
W5: T. Momose, Kyoto University, Kyoto, Japan
Free Radicals in Quantum Crystals: A Study of Tunneling Chemical
Reactions
12:30 – 13:50 Lunch (Fu-Chuan Room, B1F)
SESSION 3
Chair: J. Zhang, University of California, Riverside, CA, USA
14:00 – 15:00
Brief oral presentations of posters: Sessions C1 & C2 (Auditorium)
15:00 – 17:00
Poster presentations
C1-01 to C1-17, W1 to W3 (Chang-Chin Room)
C2-01 to C2-21, W4, W5, R1 to R5, F1 to F5 (Song-Bo Room)
17:30 – 19:45 Dinner (Mongolian BBQ at Yuan Shan Club)
20:00 – 22:30
Cultural Evening (Taipei EYE Theater)
9
Thursday, 29 July, 2004
SESSION 1
8:30 – 9:10
Chair: J. Hepburn, Univ. of British Columbia, Vancouver, B.C., Canada
R1: K. Liu, IAMS, Academia Sinica, Taipei, Taiwan
From Pair Correlation to Reactive Resonance in Polyatomic Reactions
9:10 – 9:50
R2: R. T. Skodje, IAMS, Academia Sinica, Taipei, Taiwan & University of
Colorado, Boulder, CO, USA
State-to-State-to-State Dynamics of Chemical Reactions: The Control of
Detailed Collision Dynamics by Quantized Bottleneck
9:50 – 10:20
SESSION 2
10:20 –11:00
interval for refreshments
Chair: L. J. Butler, University of Chicago, Chicago, IL, USA
R3: M. Brouard, University of Oxford, Oxford, United Kingdom
The Stereodynamics of Photon-initiated Reaction
11:00 – 11:40
R4: F. J. Aoiz, Universidad Complutense de Madrid, Madrid, Spain
Photodissociation Dynamics of Polyatomic Molecules Containing
Sulfur: an Experimental Study
11:40 – 12:20
R5: C.-K. Ni, IAMS, Academia Sinica, Taipei, Taiwan
Photodissociation of Simple Aromatic Molecules Studied by Multimass
Ion Imaging Techniques
12:30 – 13:00 Box Lunch
13:10 – 17:30
Conference Tour to the National Palace Museum
(depart at 13:10 from the front entrance of the Grand Hotel)
18:30 – 21:30
Symposium Banquet
(12F, Skylounge)
Banquet speaker: Jon T. Hougen,
NIST, Gaithersburg, MD, USA
10
Friday, 30 July, 2004
SESSION 1
8:30 – 9:10
Chair: D. J. Nesbitt, University of Colorado, Boulder, CO, USA
F1: M. C. Heaven, Emory University, Atlanta, GA, USA
Spectroscopy and Dynamics of NH Radical Complexes
9:10 – 9:50
F2: J. M. Hutson, University of Durham, Durham, United Kingdom
Molecules in Cold Atomic Gases: How do They Interact?
9:50 – 10:20
SESSION 2
10:20 –11:00
interval for refreshments
Chair: A. J. Merer, Univ. of British Columbia, Vancouver, B.C., Canada
F3: T. C. Steimle, Arizona State University, Tempe, AZ, USA
Optical Stark and Zeeman Spectroscopy of Transition Metal Containing
Radicals
11:00 – 11:40
F4: Y.-C. Hsu, IAMS, Academia Sinica & National Taiwan University,
Taipei, Taiwan
The Bending Vibrational Levels of C3-Rare-Gas Atom Complexes and
C2H2+
11:40 – 12:20
F5: J. P. Maier, University of Basel, Basel, Switzerland
Electronic Spectra of Carbon Chains and their Relevance to
Astrophysics
12:30 – 13:50 Lunch (Fu-Chuan Room, B1F)
14:00
Farewell
Lab Tour to Hsinchu
14:00 – 22:30
(depart at 14:00 from the front entrance of the Grand Hotel)
11
List of Contributed Posters
Monday Evening, 26 July, 2004
No.
Authors and Title
A1-01
Laperle, Christopher M.; Mann, Jennifer E.; Continetti, Robert E.
Three-Body Dissociation Dynamics of the Low-Lying Rydberg States of H3
A1-02
Lin, Jim J.; Perri, Mark J.; Van Wyngarden, Annalise L.; Boering, Kristie A.;
Lee, Yuan T.
Reaction Dynamics of Isotope Exchange Reaction of Singlet Oxygen Atom with
Carbon Dioxide Molecule: A Crossed Molecular Beam Study
A1-03
Tseng, Chien-Ming; Dyakov, Yuri A.; Huang, Cheng-Liang; Mebel, Alexander
M.; Lin, Sheng Hsien; Lee, Yuan T.; Ni, Chi-Kung
Photoisomerization and Photodissociation of Aniline and 4-Methylpyridine
A1-04
Zhou, Weidong; Yuan, Yan; Zhang, Jingsong
H-atom Elimination of n-Propyl and iso-Propyl Radicals: A Photodissociation
Study
A1-05
Lee, Shih-Huang; Lee, Yuan T.
Studies of Photodissociation Dynamics Using Selective Photoionization
A1-06
Zhang, Bailin; Shiu, Weicheng; Lin, Jim J.; Liu, Kopin
Imaging the Mode-Correlation of Product Pairs: OH + CD4 → CD3 ( 000 Q,
+ HOD(ν1 ν2 0)
0
2
2 Q)
A1-07
Dyakov, Yuri A.; Mebel, Alexander M.; Lin, S. H.; Lee, Yuan T.; Ni, Chi-Kung
Photodissociation of 4-Picoline, Aniline and Pyridine: Ab Initio and RRKM
Study
A1-08
Lee, Yin-Yu; Dung, Tzan-Yi; Lee, Shih-Huang; Pan, Wan-Chun; Chen, I-Chia;
Lin, Jr-Min; Yang, Xueming; Lee, Yuan T.
Isomeric Species CH2SH and CH3S Formation from Photodissociation of
Methanethiol at 157 nm
A1-09
Wu, Chia-Yan; Wu, Yu-Jong; Lee, Yuan-Pern
Photodissociation of Fluorobenzene (C6H5F) at 193 nm Monitored with
Time-resolved Fourier-transform Infrared Emission Spectroscopy
A1-10
Chen, Wei-Kan; Ho, Jr-Wei; Cheng, Po-Yuan
Ultrafast Photodissociation Dynamics of Acetone S2 State at 195 nm
A1-11
Castillo, J. F.; Aoiz, F. J.; Banares, L.; Vazquez, S.; Martinez-Nuñéz, E.;
Fernandez-Ramos, A.
Quasiclassical Trajectory Studies of the F + CH4 Reaction Using an Ab Initio
Potential Energy Surface Constructed by Interpolation
12
A1-12
Eskola, Arkke; Seetula, Jorma; Timonen, Raimo
Kinetics of the Reactions of Methyl Radical with HCl and DCl at Temperatures
188 – 500 K: Tunneling
A1-13
Tseng, S. Y.; Huang, C. L.; Wang, T. Y.; Wang, N. S.; Xu, Z. F.; Lin, M. C.
Kinetics of the NCN + NO Reaction
A1-14
Wu, Di; Wang, Bing-Qiang; Li, Zhi-Ru; Hao, Xi-Yun; Li, Ru-Jiao; Sun,
Chia-Chung
Single-electron Hydrogen Bonds in the Methyl Radical Complexes H3C⋅⋅⋅HF
and H3C⋅⋅⋅HCCH: an ab initio Study
A1-15
Hela, P. G.; Shih, H.-T.; Cheng, C.-H.; Chen, I-C.
Dynamics of Photoluminescence in Bistriphenylene
A1-16
Chang, Chih-Wei; Diau, Eric Wei-Guang; Chang, I-Jy
Ultrafast Interfacial Electron Transfer Dynamics of the TiO2 Nanostructures
Functionalized by the Ru2+ Complexes
A1-17
Hancock, G.; Morrison, M.; Saunders, M.
Time Resolved FTIR Emission Studies of Molecular Dynamics
A2-01
Katoh, Kaoru; Sumiyoshi, Yoshihiro; Ueno, Taketoshi; Endo, Yasuki
Fourier-Transform Microwave Spectroscopy of CCCl and CCCCCl
A2-02
Kobayashi, Kaori; Saito, Shuji
Isotope Study of the CCO Radical in its 3Σ- Ground State by Microwave
Spectroscopy
A2-03
Lin, Chia-Shih; Chang, Wei-Zhong; Hsu, Hui-Ju; Chang, Bor-Chen
New Dispersed Fluorescence Spectra of Simple Halocarbenes in a Discharge
Supersonic Free Jet Expansion
A2-04
Radi, Peter P.; Tulej, Marek; Knopp, Gregor; Beaud, Paul; Gerber, Thomas
Double-Resonance Spectroscopy on HCO and H2CO by Two-Color Resonant
Four-Wave Mixing
A2-05
Fink, E. H.; Ramsay, D. A.
Near Infrared Emission Spectra of HO2 and DO2
A2-06
Evertsen, R.; Staicu, A.; van Oijen, J. A.; Dam, N. J.; de Goey, L. P. H.;
ter Meulen, J. J.
Cavity Ring Down Spectroscopy of CH, CH2, HCO and H2CO in a Premixed
Flat Flame at both Atmospheric and Sub-atmospheric Pressure
A2-07
Yurchenko, Sergei N.; Carvajal, Miguel; Jensen, Per; Lin, Hai; Thiel, Walter
Rotation-vibration Motion of Pyramidal XY3 Molecules Described in the Eckart
Frame: Theory and Application to NH3
A2-08
Chen, Kuo-mei
Resonance-enhanced Multiphoton Ionization Spectroscopy of CH3 and CD3.
Two-photon Absorption Selection Rules and Rotational Line Strengths of the v3and v4-Active Vibronic Transitions
13
A2-09
Shayesteh, Alireza; Appadoo, Dominique R. T.; Gordon, Iouli; Bernath, Peter F.
The Vibration-Rotation Emission Spectra of Gaseous ZnH2 and ZnD2
A2-10
Balfour, Walter J.; Brown, John M.; Wallace, Lloyd
Identification and Characterization of Two New Electronic Transitions of the
FeH Radical in the Infrared
A2-11
Ashworth, Stephen H.; Varberg, Thomas D.; Hodges, Philip J.; Brown, John M.
Detection of the Electronic Spectra of FeCl2 and CoCl2 in the Gas Phase
A2-12
Merer, A. J.; Peers, J. R. D.; Rixon, S. J.
Free Radicals in the Reaction Products of Zr with Methane: the Electronic
Spectra of ZrC and ZrCH
A2-13
Tang, Sheunn-Jiun; Chou, Yung-Ching; Lin, Jim Jer-Min; Hsu, Yen-Chu
The Bending Vibrational Levels of Acetylene Cation: A Case Study of the
Renner-Teller Effects with Two Degenerate Bending Vibrations
A2-14
Yoshida, K.; Kanamori, H.
High Resolution Spectroscopic Studies of Vibrational States in the Triplet
Potential of Acetylene
A2-15
Lin, I-Feng; Kurniawan, Fendi; Chiang, Su-Yu
Experimental and Theoretical Studies on Rydberg States of H2CS in the Region
130-220 nm
A2-16
Jacox, Marilyn E.; Thompson, Warren E.
Infrared Spectra of Neutral and Ionic SO2H2 Species Trapped in Solid Neon
A2-17
Jochnowitz, Evan B.; Zhang, Xu; Nimlos, Mark R.; Varne, Mychel Elizabeth;
Stanton, John F.; Ellison, G. Barney
Polarized IR Spectrum of Matrix-Isolated Propargyl Radicals and Detection of
HC≡CH-CH2OO
A2-18
Cardenas, R.; Bates, S. A.; Robbins, D. L.; Rittby, C. M. L.; Graham, W. R. M.
Recent Progress in FTIR and DFT Studies on the Vibrational Spectra and
Structures of Group IV Clusters
A2-19
Delaney, Cailin; Clar, Justin; Cohen, Jodi; Abrash, Samuel A.
Photochemistry of HI-Allene Complexes in Argon Matrices
A2-20
van de Meerakker, S. Y. T.; Vanhaecke, N.; Meijer, G.
Decelerating OH and NH Radical Beams
A2-21
Hu, Shui-Ming; Liu, An-Wen; He, Sheng-Gui; Zheng, Jing-Jing; Lin, Hai; Zhu,
Qing-Shi
Inter-bonds Crossing Dipole Moment and Stretching Vibrational Bands
Intersities of the Group V Hydrides
14
Tuesday Evening, 27 July, 2004
No.
Authors and Title
B1-01
Capozza, G.; Leonori, F.; Segoloni, E.; Balucani, N.; Stranges, D.; Volpi, G. G.;
Casavecchia, P.
Crossed Molecular Beam Studies of Radical-radical Reactions: O(3P) + C3H5
(Allyl)
B1-02
Balucani, N.; Capozza, G.; Segoloni, E.; Cartechini, L.; Bobbenkamp, R.;
Casavecchia, P.; Bañares, L.; Aoiz, F. J.; Honvault, P.; Bussery-Honvault, B.;
Launay, J.-M.
The Dynamics of Prototype Insertion Reactions: Crossed Beam Experiments
versus Quantum and Quasiclassical Trajectory Scattering Calculations on Ab
Initio Potential Energy Surfaces for C(1D) + H2 and N(2D) + H2
B1-03
Lin, Ming-Fu; Dyakov, Yuri A.; Lin, Sheng-Hsien; Lee, Yuan T.; Ni, Chi-Kung
Photodissociation Dynamics of Pyridine and C6HxF6-x (x = 1~4) at 193 nm
B1-04
Zhou, Weidong; Yuan, Yan; Zhang, Jingsong
State-to-state Photodissociation Dynamics of OH Radical via the A2Σ+ State and
Fine-structure Distributions of the O(3PJ) Product
B1-05
McCunn, L. R.; Miller, J. L.; Krisch, M. J.; Liu, Y.; Butler, L. J.; Shu, J.
Molecular Beam Studies of the Photolysis of 2-Chloro-2-butene and the
Subsequent Dissociation of the 2-Buten-2-yl Radical
B1-06
Shiu, Vincent W. C.; Lin, Jim J.; Liu, Kopin; Wu, Malcom; Parker, David H.
Threshold is More Exciting: Seeing Reactive Resonance in a Polyatomic
Reaction
B1-07
Martínez-Núñez, Emilio; Marques, Jorge M. C.; Vázquez, Saulo A.
Dissociation of the Methanethiol Radical Cation Induced by Collisions with Ar
Atoms: An Investigation by Quasiclassical Trajectories
B1-08
Obernhuber, Thorsten; Kensy, Uwe; Dick, Bernhard
The Photodissociation Dynamics of t-Butylnitrite Initiated by Excitation to the
S2 Electronic State
B1-09
Yang, Sheng-Kai; Chen, Hui-Fen; Liu, Suet-Yi; Wu, Chia-Yan; Lee, Yuan-Pern
Photolysis of 2-Fluorotoluene at 193 nm: Internal Energy of HF Determined
with Time-resolved Fourier-transform Infrared Emission Spectroscopy
B1-10
Cireasa, D. R.; Moise, A.; ter Meulen, J. J.
Inelastic State-to-state Scattering of Oriented OH by HCl
B1-11
Castillo, J. F.; Aoiz, F. J.; Banares, L.
Quasiclassical Trajectory Studies of the Cl + CH4 Reaction Using an Ab Initio
Potential Energy Surface Constructed by Interpolation
15
B1-12
Pimentel, André S.; Nesbitt, Fred L.; Payne, Walter A.; Cody, Regina J.
Planetary Chemistry of C2H5 Radicals: Rate Constant for the CH3 + C2H5
Reaction at Low Temperatures and Pressures
B1-13
Chou, Sheng-Lung; Lee, Yuan-Pern; Lin, Ming-Chang
Experimental Studies of the Rate Coefficients of the Reaction O(3P) + CH3OH at
High Temperatures
B1-14
Li, Zhi-Ru; Wu, Di; Li, Ru-Jiao; Hao, Xi-Yun; Wang, Bing-Qiang; Sun,
Chia-Chung
Electron Donor-Acceptor Bonds in the Methyl Radical Complexes H3C-BH3,
H3C-AlH3 and H3C-BF3: an ab initio Study
B1-15
Liu, Kuan Lin; Cheng, Chao Han; Tang, Kuo-Chun; Chen, I-Chia
Rapid Intersystem Crossing in Highly Phosphorescent Iridium Complexes
B1-16
Luo, Liyang; Chiang, Chia-Chen; Diau, Eric Wei-Guang; Lin, Ching-Yao
Ultrafast Electron Transfer and Energy Transfer Dynamics of Porphyrin- TiO2
Nanostructures
B1-17
Yin, Hong-Ming; Sun, Ju-Long; Cong, Shu-Lin; Han, Ke-Li; He, Guo-Zhong
The Internal Energy Distribution and Alignment Properties of the CH3O (X)
Fragment by the Photodissociation of CH3ONO at 355 nm
B2-01
Suma, Kohsuke; Sumiyoshi, Yoshihiro; Endo, Yasuki
Fourier-transform Microwave Spectroscopy and FTMW-millimeter-wave
Double Resonance Spectroscopy of XOO (X = Cl, Br) Radicals
B2-02
Han, Huei-Lin; Chu, Li-Kang; Lee, Yuan-Pern
Detection of Infrared Absorption of Gaseous ClCS Using Time-resolved
Fourier-transform Spectroscopy
B2-03
Fan, Haiyan; Ionescu, Ionela; Annesley, Chris; Xin, Ju; Reid, Scott A.
On the Renner-Teller Effect and Barriers to Linearity and Dissociation in
HCF(Ã1 A")
B2-04
Colin, Reginald; Liu, Ching-Ping; Lee, Yuan-Pern
Detection of Predissociated Levels of the SO B 3Σ- State using Degenerate
Four-wave Mixing Spectroscopy
B2-05
Elliott, N. L.; Fitzpatrick, J. A. J.; Chekhlov, O. V.; Ashworth, S. H.; Western, C.
M.
Electronic Structure from High Resolution Spectroscopy
B2-06
Dagdigian, Paul J.; Nizamov, Boris; Teslja, Alexey
Cavity Ring-Down Spectroscopy of Polyatomic Transient Intermediates: H2CN
and H2CNH
B2-07
Pollack, Ilana B.; Konen, Ian M.; Li, Eunice X. J.; Lester, Marsha I.
Significant OH Radical Reactions in the Atmosphere: A New View
16
B2-08
Muramoto, Yasuhiko; Ishikawa, Haruki; Mikami, Naohiko
~
First Observation of the B (1A1) State of SiH2 and SiD2 Radicals by the OODR
Spectroscopy
B2-09
Bernath, P.; Bauschlicher, C. W.; Dulick, M.; Ram, R. S.; Burrows, A.
Metal Hydrides in Astronomy
B2-10
O'Brien, Leah C.; Hardimon, Sarah
Fourier Transform Spectroscopy of Gold Oxide, AuO
B2-11
Balfour, Walter J.; Li, Runhua; Jensen, Roy H.; Shephard, Scott A.; Adam, Allan
G.
The First Observation of the Rhodium Monofluoride Molecule Jet-cooled Laser
Spectroscopic Studies
B2-12
Miller, Terry A.
Spectroscopy of Free Radicals in Hydrocarbon Oxidation
B2-13
Chou, Yung-Ching; Chen, I-Chia; Hougen, Jon T.
Anomalous Splittings of Torsional Sublevels Induced by the Aldehyde Inversion
Motion in the S1 State of Acetaldehyde
B2-14
Lee, P. C.; Yang, J. C.; Nee, J. B.
Absorption Spectra of O2 and NO in 105-200 nm Wavelength Region Measured
by using a Supersonic Jet
B2-15
Willitsch, Stefan; Innocenti, Fabrizio; Dyke, John M.; Merkt, Frédéric
Rovibronic Energy Level Structure of the Two Lowest Electronic States of the
Ozone Cation
B2-16
Lo, Wen-Jui; Chen, Hui-Fen; Chou, Po-Han; Lee, Yuan-Pern
Isomers of OCS2: IR Absorption Spectra of OSCS in Solid Argon
B2-17
Zhang, Xu; Kato, Shuji; Bierbaum, Veronica M.; Ellison, G. Barney
Gas-Phase Reactions of Organic Radicals and Diradicals with Ions
B2-18
Larsson, M.; McCall, B. J.; Huneycutt, A. J.; Saykally, R. J.; Geballe, T. R.;
Djurić, N.; Dunn, G. H.; Semaniak, J.; Novotny, O.; Al-Khalili, A.; Ehlerding,
A.; Hellberg, F.; Kalhouri, S.; Neau, A.; Paál, A.; Thomas, R.; Österdahl, F.
H3+ Dissociative Recombination and the Cosmic-Ray Ionisation Rate towards ζ
Persei
B2-19
Oguchi, T.; Hattori, T.; Matsui, H.
The Reaction Mechanism of O(1D) with Ethylene: the Product Yield
Measurements of OH, CH2CHO and H atom
B2-20
Geppert, W. D.; Thomas, R.; Ehlerding, A.; Hellberg, F.; Österdahl, F.; Millar, T.
J.; Semaniak, J.; af Ugglas, M.; Djuric, N.; Larsson, M.
Dissociative Recombination of Astrophysically Important Isoelectronic Ions
B2-21
Peterka, Darcy S.; Kim, Jeong Hyun; Wang, Chia C.; Ahmed, Musahid;
Neumark, Daniel M.
Photoelectron Spectroscopy of Nitric Oxide Doped in Helium Droplets
17
Wednesday Afternoon, 28 July, 2004
No.
Authors and Title
C1-01
Capozza, G.; Leonori, F.; Segoloni, E.; Volpi, G. G.; Casavecchia, P.
Dynamics of HCCO and CH2 Radical Formation from the Reaction O(3P) +
C2H2 in Crossed Beams using Soft Electron Impact Ionization for Product
Detection
C1-02
Capozza, G.; Segoloni, E.; Volpi, G. G.; Casavecchia, P.
Towards the "Universal" Product Detection in Crossed Beam Reactive
Scattering Experiments using Soft Electron Impact Ionization: Dynamics of
Vynoxy, Acetyl, Methyl, Formyl, and Methylene Radicals and Ketene Formation
from the Reaction O(3P) + C2H4
C1-03
Liu, Chen-Lin; Hsu, Hsu Chen; Ni, Chi-Kung
Photodissociation of I2+ Studied by Velocity Map Imaging
C1-04
Higashiyama, Tomohiko; Ishida, Masayuki; Honma, Kenji
Dynamics of Reaction, Y(2D3/2, 5/2) + O2(X3Σ−g) → YO(A2Π) + O(3PJ), Studied
by Crossed Beam-chemiluminescence Technique
C1-05
Miller, J. L.; McCunn, L. R.; Krisch, M. J.; Butler, L. J.; Shu, J.
Molecular Beam Studies of the Dissociation and Isomerization of Radical
Isomers: The Influence of the Electronic Wavefunction in the Dissociation
Dynamics of Vinoxy Radicals
C1-06
Chang, Chushuan; Luo, Chu-Yung; Liu, Kopin
Mode- and State-selected Photodissociation of OCS+ by Time-sliced Velocity
Mapping Image Technique
C1-07
Martínez-Núñez, Emilio; Vázquez, Saulo A.
Quasiclassical Trajectory Study of the 193 nm Photodissociation of CF2CHCl
C1-08
Fujimura, Yo; Tamada, Hisashi; Imai, Yoshiyuki; Mitsutani, Kazuya; Kajimoto,
Okitsugu
Reinvestigation of O(1D)+H2O Reaction: Examination of the Contribution of
Excited States
C1-09
Bahou, Mohammed; Lee, Yuan-Pern
Photodissociation Dynamics Investigated with a Pulsed Slit-jet and
Time-resolved Fourier-transform Spectroscopy
C1-10
Lee, Sheng-Jui; Chen, I-Chia
Ab Initio Studies for Dissociation Pathway and Isomerization of Crotonaldehyde
C1-11
Ho, Jr-Wei; Yang, Chia-Ming; Lai, Ta-Jen; Cheng, Po-Yuan
The Use of Ultrafast Photodissociation as a Probe for Studies of Electronic
Energy Transfer Dynamics
18
C1-12
Oum, Kawon; Sekiguchi, Kentaro; Luther, Klaus
The Role of Radical-Molecule Complexes in the Recombination Kinetics of
Benzyl Radicals
C1-13
Alam, M. S.; Rao, B. S. M.; Janata, E.
Reactions of •OH and H• with Aliphatic Alcohols: A Pulse Radiolysis Study
C1-14
Cheng, Mu-Jeng; Chu, San-Yan
Substituent Effect on Structure and Bonding of Bertrand Diradical (X2P)2(BY)2
C1-15
Guss, Joseph; Kable Scott
Characterisation of the CCl2 Ã State
C1-16
Kumae, Takashi; Arakawa, Hatsuko
Assessment of Training Effects on Levels of Serum Total Anti-oxidative Activity
in Matured Rats using Luminol-dependent Chemiluminescence
C1-17
Dong, Feng; Whitney, Erin; Zolot, Alex; Deskevich, Mike; Nesbitt, David J.
High Resolution Spectroscopy and Reaction Dynamics of Free Radicals
C2-01
Katoh, Kaoru; Sumiyoshi, Yoshihiro; Endo, Yasuki; Hirota, Eizi
FTMW and FTMW-MMW Double Resonance Spectroscopy of the CH3OO
Radical
C2-02
Juances-Marcos, Juan Carlos; Althorpe, Stuart C.
Geometric Phase and the Hydrogen-Exchange Reaction
C2-03
Fan, Haiyan; Ionescu, Ionela; Annesley, Chris; Xin, Ju; Reid, Scott A.
Polarization Quantum Beat Spectroscopy of HCF(Ã1A"): 19F and 1H Hyperfine
Structure, Zeeman Effect, and Singlet-triplet Interactions
C2-04
Liu, Ching-Ping; Reid, Scott A.; Lee, Yuan-Pern
Two-color Resonant Four-wave Mixing Spectroscopy of Highly Predissociated
Levels in the à 2A1 State of CH3S
C2-05
Ahmed, K.; Balint-Kurti, G. G.; Western, C. M.
Exploring the Potential Energy Surfaces of C3
C2-06
Zhang, Guiqiu; Chen, Kan-Sen; Merer, Anthony J.; Hsu, Yen-Chu; Chen,
Wei-Jan; Sadasivan, Shaji; Liao, Yean-An; Kung, A. H.
Perturbations in the à 1Πu, 000 Level of C3
C2-07
Marshall, Mark D.; Greenslade, Margaret E.; Davey, James B.; Lester, Marsha
I.
Partial Quenching of Orbital Angular Momentum in the OH-Acetylene Complex
C2-08
Fujii, Asuka; Miyazaki, Mitsuhiko; Ebata, Takayuki; Mikami, Naohiko
Infrared Spectroscopy of Large-sized Protonated Water Cluster Cations:
Development of the 3-Dimensional Hydrogen Bond Network with Cluster Size
C2-09
Luh, Wei-Tzou
Electronically-excited Singlet States of LiH
19
C2-10
O'Brien, Leah C.; O'Brien, James J.
Intracavity Laser Spectroscopy of NiH
C2-11
Jakubek, Zygmunt J.; Nakhate, Sanjay; Simard, Benoit; Zachwieja, Mirek
Spectroscopy of Si+NH3 and Si-PH3 Reaction Products: Rovibronic Structure of
the Ground Electronic States of SiNSi and PH2
C2-12
Varberg, Thomas D.; Le Roy, Robert J.
Isotope Dependence and Born-Oppenheimer Breakdown in Mid- and
Far-Infrared Spectra of Cadmium Hydride
C2-13
Baek, Dae Youl; Wang, Jinguo; Doi, Atsushi; Kasahara, Shunji; Baba, Masaaki;
Katô, Hajime
Doppler-free Two-photon Excitation Spectroscopy and the Zeeman Effect of the
1011401 Band of the S1 1B2u←S0 1A1g Transition of Benzene-d6
C2-14
Huang, Cheng-Liang; Liu, Chen-Lin; Ni, Chi-Kung; Hougen, Jon T.
Electronic Spectra of Molecules with Two C3v Internal Rotors: Torsional
Analysis of the A 1Au – X 1Ag LIF Spectrum of Biacetyl
C2-15
Willitsch, Stefan; Dyke, John M.; Merkt, Frédéric
Rotationally Resolved Photoelectron Spectrum of NH2 and ND2: Rovibrational
~
Energy Level Structure of the ~
a + 1 A1 and X + 3 B1 States
C2-16
Wu, Yu-Jong; Chou, Chun-Pang; Lee, Yuan-Pern
Isomers of CNO2: Infrared Absorption of ONCO in Solid Neon
C2-17
Chou, Chun-Pang; Wu, Yu-Jong; Lee, Yuan-Pern
IR Spectroscopy of Ge(NO) and Ge(NO)2 Isolated in Solid Argon
C2-18
Ehlerding, A.; Geppert, W.; Zhaunerchyk, V.; Hellberg, F.; Thomas, R.; Arnold,
S. T.; Viggiano, A. A.; Semaniak, J.; Österdahl, F.; af Ugglas, M.; Larsson, M.
Dissociative Recombination of Hydrocarbon Ions
C2-19
Thomas, R. D.; Ehlerding, A.; Geppert, W.; Hellberg, F.; Larsson, M.; Rosen, S.;
Zhaunerchyk, V.; Bahati, E.; Bannister, M. E.; Vane, C. R.; Petrignani, A.; van
der Zande, W. J.; Andersson, P.; Pettersson, J. B. C.
The Effect of Bonding on the Fragmentation of Small Systems
C2-20
Murty, V.; Madhurima, V.
Spectroscopic Studies on Some Indian Plants and Herbs-Free Radical
Scavenging Action
C2-21
Chen, Chun-Cing; Wu, Hsing-Chen; Tseng, Chien-Ming; Yang, Yi-Han; Chen,
Yit-Tsong;
One- and Two-photon Excitation Vibronic Spectra of 2-methylallyl Radical at
4.6-5.6 V
20
Assignments of Poster Boards
21
Maps of the Ground-Level of the Grand Hotel
22
Floor Plans of 12F, 10F, and B1F
23
Trails near the Grand Hotel
Distance: 5.6 km
Time: 30 to 50 min
Caution: This trail has several sections of steep rises.
You should be physically fit to make a round trip.
24
TOUR PROGRAMME
Half-day Tours
1.
Taipei City Tour (July 26, Monday morning, 8:30 AM)
Duration: 3 h
Adult fare: NT$700
Children's fare: NT$600
Symposium rate: US$15
Tour stops: Presidential Office (pass nearby), Chiang Kai-Shek Memorial Hall,
Martyr's Shrine, Chinese Temple, Handicraft Center
2. Folk Art Tour (July 26, Monday afternoon, 1:30 PM)
Duration: 4 h
Adult fare: NT$900
Children's fare: NT$700
Symposium rate: US$20
Tour stops: Sanhsia Tsushih Temple, Old Street in Sanhsia, Yingko's Pottery Factory
& Showroom, Pottery Street in Yingko
3. Cultural Tour (July 27, Tuesday morning, 8:30 AM)
Duration: 3 h
Adult fare: NT$1,200
Children's fare: NT$1,200 Symposium rate: US$30
Tour Stops: Lungshan Temple, Pao-an Temple, National Taiwan Junior College of
Performing Arts (Chinese Opera Performance)
4. Wulai Aboriginal Village Tour (July 27, Tuesday afternoon, 1:30 PM)
Duration: 4 h
Adult fare: NT$800
Children's fare: NT$650
Symposium rate: US$18
Tour stops: Push-car Ride, Wulai Waterfall, Aboriginal Folk Dance, Swallow Lake
(pass nearby), Chieftain Statue
5. Yangmingshan National Park & Hot-Spring Tour (July 28, Wednesday morning,
8:00 AM)
Duration: 4 h
Adult fare: NT$1,200
Children's fare: NT$1,000 Symposium rate: US$30
Tour Stops: Yangmingshan National Park, Hot-spring Bath
6. Chiufen Village & Northeast Coast Tour (July 28, Wednesday afternoon, 1:30 PM)
Duration: 4 h
Adult fare: NT$1,000
Children's fare: NT$800
Symposium rate: US$24
Tour Stops: Chiufen Village, Chinkfuashih Village (pass nearby), Pitou Cape, Nanya
Rock Formations, Bay of Two Colors
7. Northern Coast Tour (July 29, Thursday morning, 8:30 AM)
Duration: 4 h
Adult fare: NT$800
Children's fare: NT$650
Symposium rate: US$18
Tour stops: Keelung City, Keelung Harbour, Buddha Statue, Yehliu Park, Queen's
Head
25
Full-day Tour
8. Taroko (Marble) Gorge Tour (July 27, Tuesday, 6:30 AM)
Adult fare: NT$4,500
Children's fare: NT$3,700 Symposium rate: US$120
Passport needed for enplaning. Round-trip airfare and lunch included.
Itinerary:
pick-up from hotel → transfer to Sungshan Domestic Airport → arrive at Hualien →
by bus to Taroko Gorge Gateway → Enternal-Spring Shrine → Swallow Caves →
Tunnel of Nine Turns → Tienhsiang Lodge → Marble Factory → Chi Hsin Beach →
Hualien Stone Sculptural Park → enplane for Taipei → transfer to hotel
Post-Conference Tours, two days and one night
(July 31−Aug. 1, Saturday−Sunday)
9. East Cost & Taroko Gorge National Park (July 31, Saturday morning, 6:30 AM)
an extended version of Tour 8.
Adult fare: NT$7,200
Children's fare: NT$5,800 Symposium rate: US$200
∗ NT$800 extra for single room
∗All inclusive except meals
Itinerary:
1st day: pick-up from hotel → transfer to Sungshan Domestic Airport → arrive at
Hualien → by bus to Taroko Gorge Gateway → Enternal-Spring Shrine → Swallow
Caves → Tunnel of Nine Turns → Tienhsiang Lodge → Marble factory → Chi Hsing
Beach → Hualien Stone Sculptural Park → Hualien (overnight at Hualien)
2nd day: pick-up from hotel → by bus to East Coast → Pachi Scenic Lookout →
Stone steps → Caves of the Eight Immortals → Stone Umbrella → Sanhsientai →
East Rift Valley → Hualien airport → Sungshan Domestic Airport (arrival time at
Taipei ~17:30)
10. Sun Moon Lake, Puli & Lukang Tour (July 31, Saturday morning, 8:30 AM)
Adult fare: NT$4,800
Children's fare: NT$3,900 Symposium rate: US$135
∗ NT$800 extra for single room
∗All inclusive except meals
Itinerary:
1st day: pick-up from hotel→ by bus to Nantou→Sun Moon Lake→ Lake Bus Tour
(Wenwu Temple-Tehua Vellage→ Tse-en Pagoda-Holy Monk Shrine)→ Puli (a
cultural & artistic heaven)→ Taichung City (Overnight at Taichung City)
2nd day: Taichung City→ Lukang historical and cultural town→ by train or bus to
Taipei (arrival time at Taipei ~5:30 PM)
26
General Information
TRANSPORTATION
Grand Hotel Shuttle Bus Service
The Grand Hotel provides a free shuttle service to the city every 20~30 minutes from
6:30 to 22:00. The shuttle departs at the main entrance outside the lobby and stops at the
Taiwan Bus Corp. bus stop and Yuanshan MRT station for convenient transfer to public
transportation. You can also take the shuttle bus at these two locations to return to the
Grand Hotel. Current schedule is as follows:
06:30
10:30
14:00
17:20
20:20
07:00
11:00
14:30
17:40
20:40
07:30
11:20
15:00
18:00
21:00
08:00
11:40
15:20
18:20
21:20
08:20
12:00
15:40
18:40
21:40
08:40
12:20
16:00
19:00
22:00
09:00
12:40
16:20
19:20
09:30
13:00
16:40
19:40
10:00
13:30
17:00
20:00
Metro Rapid Transit System in Taipei
If you would like to explore and to experience the true face of Taipei by yourself, the
most economical and logical way for you is to use the Metro Rapid Transit System
(MRT). The Taipei MRT system is well indicated with English signs. The "Taipei MRT
Tourist Information and Map" included in the conference package serves as a useful
guide for you to explore many interesting places in Taipei. Currently, five major and one
branch lines are operating. They are identified by color coding:
Muzha Line (brown line): Zhongshan Junior High School ⇔ Taipei Zoo
Danshui Line (red line): NTU Hospital ⇔Danshui
Xindian Line (green line): Xindian ⇔ NTU Hospital
Zhonghe Line (orange line): Dingxi ⇔ Nanshijiao
Bannan Line (blue line): Kunyang ⇔ Xinpu
Xiaonanmen Branch Line (yellow green line): Hsimen ⇔ C.K.S. Memorial Hall
Tickets can be purchased ticket machines in MRT stations. The fare is based on the trip
distance and starts at NT$20. Those planning frequent trips can buy a one-day ticket for
unlimited travel at MRT stations for NT$150. The MRT station nearest the Grand Hotel is
the Yuanshan Station on the Danshui line. The Grand Hotel shuttle service provides easy
access to Yuanshan Station. You should find a Taipei MRT Tourist Information and a Map
in your conference bag.
27
Bus
The bus system is reliable and efficient in Taipei. There are more than 300 bus lines and
the major transfer hub is around Taipei Main Station. The bus system is extremely
comprehensive, but can be difficult for non-Chinese readers. Destination signs on all
buses are in Chinese, as are the bus schedules. Most bus drivers do not speak English.
The fare for travel within one section is NT$15 per section. Most bus services operate
until 23:00.
Taxi
There are many taxis on the streets of Taipei. They all have a yellow color and charge by
the meter for trips within the Greater Taipei area. Flag fall is NT$70 and is good for the
first 1.5 km, after which the charge is NT$5 for each additional 300 m or accumulated
5-min stopping. A 5-km trip typically costs about NT$125. At night (11:00 pm−06:00 am),
there is an additional 20% charge. There is no need to tip the driver. You might have to
pay a little more (NT$ 30~50) to use the trunk to transport your luggage. Women
passengers are advised to call a taxi company for a pick-up at night for safety reasons.
Most taxi drivers can speak or read no English, so providing the destination in Chinese
characters or a map is helpful. We have prepared an English-Chinese translation form for
you to communicate with the drivers or to ask for directions (see p. 32).
Transportation from Taipei City to the CKS International Airport
Four bus companies, Taiwan Bus Corp. (Guo Guang Bus), Free Go Express, Air Bus, and
Evervoyage, operate shuttle services between CKS airport and various hotels in Taipei
every 15 to 30 minutes from 6:30 am to 10:30 pm. They have two major stops in Taipei:
Taipei Main Station and Sungshan Domestic Airport (in the eastern section of the city).
The shuttle each way costs between NT$100 to NT$120 per passenger. Please consult the
web page http://www.cksairport.gov.tw/english/transportation/taipei.htm for details.
Safety and Health
Although no responsibility can be assumed by the Symposium for a participant’s personal
accidents, sickness, or property damages, we, as host of the 27th FRS symposium, shall
ensure that you have a safe stay in Taiwan and shall do our utmost to assist you in any
unexpected situations.
Safety
Although we are proud of the low rate of crime in Taiwan, it is our responsibility to
28
remind you that burglary, pick-pockets, and robbery are not unknown. It is wise to take
some precautionary measures during your stay in Taiwan, especially when you are in a
crowded area or when you are alone in a remote area. Be prepared by keeping
photocopies of your passport, other identification, and credit cards. You should exercise
caution when crossing streets because some drivers might not respect your right of way.
Drinking Water
Although the Taipei Water Department claims that tap water is drinkable, drinking
unboiled tap water is not recommended. The Grand Hotel provides brand-name bottled
water and boiled drinking water. Bottled water is available at most convenience stores
and supermarkets.
Emergencies
In case of emergency, call 110 for Police; 119 for Ambulance. No coins are required in
using public telephones for these two numbers.
Health Care
If you need any medical assistance during your stay in Taiwan, please contact the hotel or
our local staff for immediate assistance. In case you must seek medical assistance by
yourself, here is a list of hospitals in which English-speaking medical staff is available
(recommended by the American Institute in Taiwan).
Adventist Hospital (Taiwan): 424 Bater Rd., Sec.2, TEL 2-2771-8151
Cathay General Hospital: 280 RenAi Rd., Sec.4, TEL 2-2708-2121
Mackay Memorial Hospital: 92 ZhongShan N. Rd., Sec.2, TEL 2-2543-3535
National Taiwan University Hospital: 7 ZhongShan S. Rd., TEL 2-2397-0800
Shin Kong Wu Ho Su Memorial Hospital: 95 WenChang St., TEL 2-2833-2211
Veterans General Hospital: 201 ShiPai Rd., Sec.2, TEL 2-2871-2121
OTHERS
Currency Exchange
The local currency is the New Taiwan Dollar (NTD). The current exchange rate is 1 USD
≅ 33.6 NTD. Major foreign currencies can be exchanged at CKS Airport and the Grand
Hotel. Paper money is currently available in NT$100, 200, 500, 1,000 and 2,000 bills.
Coins have NT$1, 5, 10, 20 and 50 denominations. Major credit cards are accepted in
many shops, but traveler's cheques might be accepted only in tourist-oriented shops and
hotels.
29
Public Telephone Services
Public telephones are either coin-operated or card-operated. All local and domestic
long-distance calls are timed. The basic charge for a local call is NT$1. Telephone cards
can be purchased in most convenience stores. International Direct Dial (IDD) calls can be
made by dialing the international access code 002 + country code + area code (without
the preceding "0") + local number. Just dial the 8-digit numbers for calls inside Taipei
(area code "02"); dial the area code ("03" for Hsinchu) plus the number if you are dialing
to outside Taipei. International reverse-charge and credit-card calls can be made through
dedicated telephones located at international airports and major hotels. You can also use
the AT&T Direct service number 0080-1102-880 or Sprint service number
0080-1140-877 if you have an account with them. For English-speaking directory
assistance in Taipei, call 106. Copy and telefax facilities are available in most
convenience stores, major post offices and tourist hotels.
Shopping and VAT Refund for Tourists
The 5 % sales tax is included in the sale price. Bargaining is common in traditional stores
or night markets, but not in departmental stores. Foreign passengers, who on the same
day and from the same authorized TRS (Tax-Refund Shopping)-labeled store purchased
more than NT$3,000 (VAT inclusive) of goods eligible for VAT refund and who exit
Taiwan with the goods within thirty days from the date of purchase, may claim for refund
upon departure. Please proceed to the "Foreign Passenger VAT Refund Service Counter"
of the Customs Service located in the airport and present the Application Form for VAT
Refund, the passport (travel document or entry/exit permit), the goods to be carried out of
the country and the original copy of the "uniform invoice" to the Customs officers for
verification and approval. After verification, the Customs officers will issue the "VAT
Refund Assessment Certificate". Present the "VAT Refund Assessment Certificate" to the
designated bank located in the airport or at the seaport to receive the payment of the VAT
refund. Please read the web site http://www.ntat.gov.tw/english/03information.htm or call
the tourist bureau at (02)2717-3737 or 0800-011765, or the CKS service center at
(03)383-4631 for details.
Tipping
In general, there is no tipping in Taiwan! You do not have to tip waiters and taxi drivers.
However, in some international hotels, such as the Grand Hotel, tipping hotel porters and
maids will be appreciated. In some restaurants a 10 % service charge is automatically
included. All other tipping is optional.
30
Telephones of Airlines
Terminal 1
CI
CO
CX
EG
KE
NW
TG
Terminal 2
Airline
Reservation
Airport
China Airline
Continental
Cathay Pacific
Japan Asia
Korean Air
Northwest
Thai Airways
(02)2715-1212
(02)2719-5947
(02)2715-2333
0800-065-151
(02)2518-2200
(02)2772-2188
(02)2509-6800
(03)3982451
(03)3833858
(03)3982501
(03)3982282
(03)3834106
(03)3982471
(03)3834131
AF Air France
AY Finn Air
BA British Air
Airline
(02)2718-1631
(02)2773-3266 #138
(02)2512-6888
AA
AC
BR
EL
KL
SQ
UA
American
Air Canada
Eva Air
Air Nippon
KLM Asia
Singapore
United
DL Delta
LH Lufthansa
LX Swiss Air
Reservation Airport
(02)2563-1200
(02)2507-5500
(02)2501-1999
(02)2501-7299
(02)2711-4055
(02)2551-6655
(02)2325-8868
(02)2551-3656
(02)2325-2295
(02)2507-2213
Foreign Consulates in Taiwan
ASIAN AND PACIFIC COUNTRIES
Australian Commerce and Industry Office
(02)8725-4100
Korean Mission in Taipei
(02)2758-8320
Singapore Trade Office in Taipei
(02)2772-1940
EUROPEAN COUNTRIES
Belgian Trade Association, Taipei
(02)2715-1215
British Trade and Cultural Office
(02)2322-4242
Danish Trade Organizations' Taipei Office
(02)2718-2101
Finland Trade Center
(02)2722-0764
French Institute in Taipei
(02)2545-6061
Deutsche Institute Taipei
(02)2501-6188
Italian Economic, Trade and Cultural Promotion Office
(02)2345-0320
Netherlands Trade and Investment Office
(02)2713-5760
Norwegian Trade Council
(02)2543-5484
Spanish Chamber of Commerce
(02)2518-4901
Swedish Trade Council
(02)2757-6573
Trade Office of Swiss Industries
(02)2720-1001
AMERICAN COUNTRIES
American Institute in Taiwan, Taipei Office
(02)2709-2000
Canadian Trade Office in Taipei
(02)2547-9500
31
(03)3983525
(03)3982968
(03)3982968
(03)3982968
(03)3833034
(03)3983988
(03)3982781
Useful English-Chinese Translation
English
Chinese
請帶(載)我去----
Please take me to --the Grand Hotel
圓山大飯店
CKS international airport
中正國際機場
Yuanshan MRT station
圓山捷運站
the nearest MRT station
最近的捷運站
the Taipei Main (Railway/MRT) Station
台北火車站
Can you show me the way to --- ?
請問 --- 怎麼走？
the bus station
巴士站
the Grand Hotel
圓山大飯店
Yuanshan MRT station
圓山捷運站
the nearest MRT station
最近的捷運站
the Taipei Main (Railway/MRT) Station
台北火車站
the nearest convenience store
最近的便利商店
How to take MRT to Yuanshan Station?
請問往圓山的捷運怎麼搭？
Which platform for Yuanshan Station?
請問往圓山的捷運在那一個月台？
When the train reaches Yuanshan Station, please
remind me to disembark.
到圓山站時，請提醒我下車。
Where shall I wait for the shuttle bus of the Grand 請問往圓山大飯店的免費交通車在
Hotel ?
那裡等？
Thank you. (Shay4 Shay0)a
謝謝。
Excuse me. (Duay4 Buh4 Chi3)
對不起。
You are welcome (Buh2 Ker4 Chi4)
不客氣。
How are you? (Nee2 How3 Mah1)
你好嗎。
How much? (Duow1 Shau3 Chien2)
多少錢。
Can you lower the price?
算便宜一點好嗎？
(Pien2 Yi2 Yi1 Di-en3 How3 Buh4 How3)
Good Bye (Tsai4 Jien4)
再見
a
Intonation is denoted as a superscript.
32
History of Free Radical Symposia
No. Year Location
Symposium Chair(s)
1
1956 Quebec City, CANADA
P. A. Giguère
2
1957 Washington, DC, USA
H. P. Broida, A. M. Bass
3
1958 Sheffield, UK
G. Porter
4
1959 Washington, DC, USA
H. P. Broida, A. M. Bass
5
1961 Uppsala, SWEDEN
S. Claesson
6
1963 Cambridge, UK
B. A. Thrush
7
1965 Padua, ITALY
G. Semerano
8
1967 Novosibirsk, USSR
V. N. Kondratiev
9
1969 Banff, CANADA
H. Gunning, D. A. Ramsay
10
1971 Lyon,FRANCE
M. Peyron
11
1973 Königsee, GERMANY
W. Groth
12
1976 Laguna Beach, CA, USA
E. K. C. Lee, F. S. Rowland
13
1977 Lyndhurst, Hants, UK
A. Carrington
14
1979 Sanda, Hyogo-ken, JAPAN
Y. Morino, I. Tanaka
15
1981 Ingonish, NS, CANADA
W. E. Jones
16
1983 Lauzelles-Ottignies, BELGIUM R. Colin
17
1985 Granby, Colorado, USA
K. M. Evenson, R. F. Curl, H. E. Radford
18
1987 Oxford, UK
J. M. Brown
19
1989 Dalian, CHINA
Postponed
20
1990 Susono, Shizuoka, JAPAN
H. Hirota
21
1991 Williamstown, MA, USA
S. D. Colson
22
1993 Doorworth, NETHERLANDS
H. ter Meulen
23
1995 Victoria, BC, CANADA
A. J. Merer
24
1997 Tällberg, SWEDEN
M. Larsson
25
1999 Flagstaff, AZ, USA
T. A. Miller
26
2001 Assisi, ITALY
P. Casavecchia
27
2004 Taipei, TAIWAN
Y.-P. Lee
33
List of Participants
Abrash, Samuel A.
Department of Chemistry
University of Richmond
Richmond, VA 23173
USA
Tel: +1-804-289-8248
Fax: +1-804-287-1897
sabrash@richmond.edu
Akimoto, Hajime
Atmospheric Composition Research
Program,
Frontier Research System for Global
Change
Yokohama, 236-0001
Japan
Tel: +81-45-778-5710
Fax: +81-45-778-5496
akimoto@jamstec.go.jp
Alam, Mohammad Shahdo
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5714687
Fax: +886-3-5722892
mohdalam@hotmail.com
Althorpe, Stuart C.
Department of Chemistry
University of Exeter
Exeter, EX4 4QD
UK
Tel: +44-1392-263473
Fax: +44-1392-263434
s.c.althorpe@ex.ac.uk
Aoiz, Francisco Javier
Departamento de Quimica Fisica I
Universidad Complutense de Madrid
Madrid, 28040
Spain
Tel: +34-913-944126
Fax: +34-913-944135
aoiz@quim.ucm.es
Bahou, Mohammed
Department of Chemistry
National Tsing Hua University
101, Sec. 2, Kuang Fu Road
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3421
Fax: +886-3-5722892
Bahou@hotmail.com
Balfour, Rosemary
Department of Chemistry
University of Victoria
Victoria BC, V8W 3P6
Canada
Tel: +1-250-721-7168
Fax: +1-250-721-7147
balfour@uvvm.uvic.ca
Balfour, Walter J.
Department of Chemistry
University of Victoria
Victoria BC, V8W 3P6
Canada
Tel: +1-250-721-7168
Fax: +1-250-721-7147
balfour@uvvm.uvic.ca
34
Bernath, Peter F.
Department of Chemistry
University of Waterloo
200 University Avenue West
Waterloo, Ontario, N2L 3G1
Canada
Tel: +1-519-888-4814
Fax: +1-519-746-0435
Bernath@uwaterloo.ca
Bondybey, Vladimir E.
Institute fur Physicalishe Chemie
Technische Universitat Munchen
Lichtebergstr. 4
Garching, D-8574
Germany
Tel: +49-89-2891-3421
Fax: +49-89-2891-3416
ve.bondybey@ch.tum.de
Brouard, Mark
The Physical and Theoretical Chemistry
Laboratory
Department of Chemistry
University of Oxford, South Parks Road
Oxford, OX1 3QZ
UK
Tel: +44-1865-275457
Fax: +44-1865-275410
mark.brouard@chem.ox.ac.uk
Brown, John M.
The Physical and Theoretical Chemistry
Laboratory,
University of Oxford, South Parks Road
Oxford, OX1 3QZ
UK
Tel: +44-1865-275410
Fax: +44-1865-275410
jmb@physchem.ox.ac.uk
Butler, Laurie J.
James Franck Institute
5640 S. Ellis Ave
Chicago, IL 60637
USA
Tel: +1-773-702-7206
Fax: +
L-Butler@uchicago.edu
Butler, Lynne M.
James Franck Institute
5640 S. Ellis Ave
Chicago, IL 60637
USA
Tel: +1-773-702-7206
Fax: +
L-Butler@uchicago.edu
Casavecchia, Piergiorgio
Dipartimento di Chimica
Universita di Perugia
Perugia, 06123
Italy
Tel: +39-0755855514
Fax: +39-0755855606
piero@dyn.unipg.it
Castillo, Jesus F.
Departamento de Quimica Fisica I
Universidad Complutense de Madrid
Madrid, 28040
Spain
Tel: +34-913-944-126
Fax: +34-913-944-135
JFC@LEGENDRE.QUIM.UCM.ES
Chang, Ying-de
Institute of Atomic and Molecular Science,
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8250
Fax: +886-2362-0200
inder320@yahoo.com.tw
Chang, Chih-Wei
Department of Applied Chemistry
National Chiao Tung University
1001, Ta-Hsueh Rd.
Hsinchu, 30010
Taiwan
Tel: +886-3-5712121-56570
Fax: +886-3-5723764
linhat.ac90g@nctu.edu.tw
35
Chang, Bor-Chen
Department of Chemistry
National Central University
300 Jung-Da Road
Chung Li, 32054
Taiwan
Tel: +886-3-4227151x5908
Fax: +886-3-4227664
bchang@cc.ncu.edu.tw
Chang, Wei-Zhong
Department of Chemistry
National Central University
300 Jung-Da Road
Chung Li, 32054
Taiwan
Tel: +886-3-4227151x5918
Fax: +886-3-4227664
92223005@cc.ncu.edu.tw
Chang, Chushuan
Institute of Atomic and Molecular Sciences,
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8257
Fax: +886-2-2362-0200
chushuan@gate.sinica.edu.tw
Chang, Huan-Cheng
Institute of Atomic and Molecular Sciences,
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8260
Fax: +886-2-2362-0200
hcchang@po.iams.sinica.edu.tw
Chen, Ming-Wei
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5643335
Fax: +886-3-5717553
miwchen@mx.nthu.edu.tw
Chen, Chun-Cing
Institute of Atomic and Molecular Science,
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8250
Fax: +886-2362-0200
chuncing.tw@yahoo.com.tw
Chen, Hsueh-Ying
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3423
Fax: +
g923472@oz.nthu.edu.tw
Chen, Chia-Yi
Department of Chemistry
National Central University
300 Jung-Da Road
Chung Li, 32054
Taiwan
Tel: +886-3-4227151-5918
Fax: +886-3-4227664
u0020400@cc.ncu.edu.tw
Chen, Kuo-Mei
Department of Chemistry
National Sun Yat-sen University
Kaohsiung, 804
Taiwan
Tel: +886-7-525-3911
Fax: +886-7-525-3912
kmchen@mail.nsysu.edu.tw
Chen, Stella L.
Department of Chemistry and Biochemistry,
University of Colorado
Boulder, CO 80309
USA
Tel: +1-303-492-5406
Fax: +1-303-492-5894
xu.zhang@colorado.edu
36
Chen, Yang
Dept. of Chem. Phys.
University of Science and Technology of
China
Hefei, 230026
China
Tel: +86-551-360-6619
Fax: +86-551-360-7084
yangchen@ustc.edu.cn
Chen, Kan-Sen
Institute of Atomic and Molecular Sciences,
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8217
Fax: +886-2-2362-0200
mfbn2002@yahoo.com.tw
Chen, I-Chia
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3339
Fax: +886-3-5721614
icchen@mx.nthu.edu.tw
Chen, Yit-Tsong
Department of Chemistry
National Taiwan University
No. 1, Sec. 4, Roosevelt Road
Taipei, 106
Taiwan
Tel: +886-2-366-8238
Fax: +886-2-2362-0200
ytchen@pub.iams.sinica.edu.tw
Chen, Hui-Fen
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3346
Fax: +886-3-5722892
d913403@oz.nthu.edu.tw
Chen, Wei-Kan
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3423
Fax: +
d883425@oz.nthu.edu.tw
Cheng, Mu-Jeng
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3390
Fax: +886-3-5711082
mjcheng@mx.nthu.edu.tw
Cheng, Po-Yuan
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-573-7816
Fax: +
pycheng@mx.nthu.edu.tw
Cheng, Chao-Han
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3425
Fax: +886-3-5721614
d913433@oz.nthu.edu.tw
Chiang, Su-Yu
National Synchrotron Radiation Research
Center
101, Hsin-Ann Rd.
Science-Based Industrial Park
Hsinchu, 30077
Taiwan
Tel: +886-3-5780281-7315
Fax: +886-3-5783813
schiang@nsrrc.org.tw
37
Ching, Dauw-Chung
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2912-2437
Fax: +886-2-2362-0200
b90203024@ntu.edu.tw
Choi, Jong-Ho
Department of Chemistry
Korea University
Anam-dong, Sungbuk-ku
Seoul, 136-701
Korea
Tel: +82-2-3290-3135
Fax: +82-2-3290-3121
jhc@korea.ac.kr
Choi, Woosuk
Department of Chemistry
Korea University
Anam-dong, Sungbuk-ku
Seoul, 136-701
Korea
Tel: +82-2-3290-3135
Fax: +82-2-3290-3121
jhc@korea.ac.kr
Chou, Chun Pang
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3346
Fax: +886-3-5722892
g913466@oz.nthu.edu.tw
Chou, Po Han
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3346
Fax: +886-3-5722892
g923478@oz.nthu.edu.tw
Chou, Yung-Ching
Institute of Atomic and Molecular Sciences,
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +
Fax: +
wavechou@yahoo.com.tw
Chou, Sheng Lung
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3346
Fax: +886-3-5722892
g913435@oz.nthu.edu.tw
Chu, San-Yan
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3390
Fax: +886-3-5711082
sychu@mx.nthu.edu.tw
Chuang, Su-Ching
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3345
Fax: +886-3-5722892
scchuang@mx.nthu.edu.tw
Chung, Chao-Yu
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-5407
Fax: +886-3-5722892
d883491@oz.nthu.edu.tw
38
Colin, Reginald
Laboratoire de Chimie Quantique et
Photophysique, CP 160/9
Université Libre de Bruxelles
50,av. F. D. Roosevelt
1050 Brussels
Belgium
Tel: +32-2-650-2420
Fax: +32-2-650-4232
rcolin@ulb.ac.be
Continetti, Robert E.
Department of Chemistry and Biochemistry
Univ. California, San Diego
9500 Gilman Drive
La Jolla, CA 92093-0340
USA
Tel: +1-858-534-5559
Fax: +1-858-534-7244
rcontinetti@ucsd.edu
Curl, Jonel W.
Chemistry Department MS-60
Rice University
Houston, TX 77005
USA
Tel: +1-713-348-4816
Fax: +1-713-348-5155
rfcurl@rice.edu
Curl, Robert F.
Chemistry Department MS-60
Rice University
Houston, TX 77005
USA
Tel: +1-713-348-4816
Fax: +1-713-348-5155
rfcurl@rice.edu
Dagdigian, Paul J.
Department of Chemistry, Remsen Hall
Johns Hopkins University
3400 N. Charles Street
Baltimore, MD 21218
USA
Tel: +1-410-516-7438
Fax: +1-410-516-8420
pjdagdigian@jhu.edu
Dai, Dongxu
Dalian Institute of Chemical Physics
Chinese Academy of Sciences
457 Zhongshan Road
Dalian, 116023
China
Tel: +86-411-84379360
Fax: +86-411-84675584
dxdai@dicp.ac.cn
Diau, Eric Wei-Guang
Department of Applied Chemistry
National Chiao Tung University
1001, Ta-Hsueh Rd.
Hsinchu, 30010
Taiwan
Tel: +886-3-5131524
Fax: +886-3-5723764
diau@mail.ac.nctu.edu.tw
Dyakov, YuRi
Institute of Atomic and Molecular Sciences,
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8272
Fax: +886-2-2362-0200
dyakov@pub.iams.sinica.edu.tw
Ehlerding, Anneli
Department of Physics
Stockholm University
Alba Nova University Center
Stockholm, SE106 91
Sweden
Tel: +46-8-55378648
Fax: +46-8-55378601
anneli@physto.se
Endo, Yasuki
Department of Basic Science
The University of Tokyo
Komaba 3-8-1, Meguro
Tokyo, 153-8902
Japan
Tel: +81-3-5454-6748
Fax: +81-3-5454-6721
endo@bunshi.c.u-tokyo.ac.jp
39
Fang, Yung-Sheng
National Synchrotron Radiation Research
Center
101, Hsin-Ann Road
Science-Based Industrial Park
Hsinchu, 30077
Taiwan
Tel: +886-3-5780281
Fax: +886-3-5783813
byeshome@nsrrc.org.tw
Fujii, Asuka
Department of Chemistry
Graduate School of Science
Tohoku University
Sendai, 980-8578
Japan
Tel: +81-22-217-6573
Fax: +81-22-217-6785
asuka@qclhp.chem.tohoku.ac.jp
Fujimura, Yo
Department of Chemistry
Graduate School of Science
Kyoto University
Kitashirakawa-Oiwakecho, Sakyo-ku
Kyoto, 606-8502
Japan
Tel: +81-75-753-3972
Fax: +81-75-753-3974
fujimura@kuchem.kyoto-u.ac.jp
Geppert, Wolf D.
Department of Molecular Physics
Alba Nova, University of Stockholm,
Roslagstullbacken 21
Stockholm, S-10691
Sweden
Tel: +46-8-5537-8649
Fax: +46-8-5537-8601
wgeppert@physto.se
Graham, Hsueh Mei
Department of Physics and Astronomy
Box 298840, TCU
Fort Worth, TX 76129
USA
Tel: +1-817-257-6383
Fax: +1-817-257-7740
w.graham@tcu.edu
Graham, William R. M.
Department of Physics and Astronomy
Box 298840, TCU
Fort Worth, TX 76129
USA
Tel: +1-817-257-6383
Fax: +1-817-257-7740
w.graham@tcu.edu
Guss, Joseph S.
School of Chemistry
University of Sydney
Sydney, NSW 2006
Australia
Tel: +61-2-9351-4424
Fax: +61-2-9351-3329
j.guss@chem.usyd.edu.au
Halberstadt, Nadine
Laboratorire de Physique
Quantique/IRSAMC, Université Paul Sabatier
118 route de Narbonne
Toulouse, 31062
France
Tel: +33-5-6155-6488
Fax: +33-5-6155-6065
Nadine.Halberstadt@irsamc.ups-tlse.fr
Han, Ke-Li
Dalian Institute of Chemical Physics
Chinese Academy of Sciences
P. O. Box 110-11
457 Zhongshan Road
Dalian, 116023
China
Tel: +86-411-843-79293
Fax: +86-411-846-75584
klhan@dicp.ac.cn
Han, Huei-Lin
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3346
Fax: +886-3-5722892
u890453@oz.nthu.edu.tw
40
Haung, Jackson
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3423
Fax: +
g913427@oz.nthu.edu.tw
Heaven, Michael C.
Department of Chemistry
Emory University
1515 Dickey Drive
Atlanta, GA 30322
USA
Tel: +1-404-727-6617
Fax: +1-404-727-6586
heaven@euch4e.chem.emory.edu
Hepburn, John W.
Faculty of Science
The University of British Columbia,
#1505-6270 University Blvd.
Vancouver, BC V6T 1Z4
Canada
Tel: +1-604-822-0220
Fax: +1-604-822-0677
scidean@science.ubc.ca
Hirota, Satoko
The Graduate University for Advanced
Studies
Hayama, Kanagawa 240-0193
Japan
Tel: +81-468-58-1500
Fax: +81-468-58-1542
hirota@soken.ac.jp
Hirota, Eizi
The Graduate University for Advanced
Studies
Hayama, Kanagawa 240-0193
Japan
Tel: +81-468-58-1500
Fax: +81-468-58-1542
hirota@soken.ac.jp
Ho, Jia-Jen
Department of Chemistry
National Taiwan Normal University
88, Sec. 4, Ting-Chow Rd.
Taipei, 116
Taiwan
Tel: +886-2-2930-9085
Fax: +886-2-2932-4249
jjh@cc.ntnu.edu.tw
Ho, Jr-Wei
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3423
Fax: +
d903418@oz.nthu.edu.tw
Ho, Tong-Ing
Department of Chemistry
National Taiwan University
Taipei, 106
Taiwan
Tel: +886-2-23691801
Fax: +886-2-23636359
hall@ntu.edu.tw
Honma, Kenji
Department of Material Science
Himeji Institute of Technology
3-2-1 Kohto, Kamigori
Hyogo, 678-1297
Japan
Tel: +81-791-58-0167
Fax: +81-791-58-0132
honma@sci.u-hyogo.ac.jp
Hougen, Jon T.
Optical Technology Division, NIST
Gaithersburg, MD 20899-8441
USA
Tel: +1-301-975-2379
Fax: +1-301-975-2950
jon.hougen@nist.gov
41
Hsu, Hsu-Chen
Institute of Atomic and Molecular Sciences,
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8268
Fax: +886-2-2362-0200
hsuchen@gate.sinica.edu.tw
Hsu, Yen-Chu
Institute of Atomic and Molecular Sciences,
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8281
Fax: +886-2-2362-0200
ychsu@po.iams.sinica.edu.tw
Hsu, Hui-Ju
Department of Chemistry
National Central University
300 Jung-Da Road
Chung Li, 32054
Taiwan
Tel: +886-3-4227151x5918
Fax: +886-3-4227664
92223019@cc.ncu.edu.tw
Hu, Shuiming
Dept. Chem. Physics
Univ. of Science and Technology of China
Jinzhai Road, 96#
Hefei, 230026
China
Tel: +86-551-3607460
Fax: +86-551-3602969
smhu@ustc.edu.cn
Hu, Helen YiaoYing
Department of Chemistry
The University of York
York, YO10 5DD
UK
Tel: +44-1904-434526
Fax: +44-1904-434527
kmd6@york.ac.uk
Huang, Hong-Yi
Institute of Atomic and Molecular Science,
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8289
Fax: +886-2362-0200
first@hp9k720.iams.sinica.edu.tw
Huang, Cheng-Liang
Applied Chemistry Department
Chiayi University
300, University Road
Chiayi, 600
Taiwan
Tel: +886-5-2717879
Fax: +886-5-2717901
clhuang@mail.ncyu.edu.tw
Hung, Andy
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3423
Fax: +
g923416@oz.nthu.edu.tw
Hutson, Jeremy M.
Department of Chemistry
University of Durham
Durham, DH1 3LE
UK
Tel: +44-191-334-2147
Fax: +44-191-384-4737
J.M.Hutson@durham.ac.uk
Ishikawa, Haruki
Department of Chemistry
Graduate School of Science
Tohoku University
Aramaki-Aoba, Aoba-ku
Sendai, 980-8578
Japan
Tel: +81-22-217-6573
Fax: +81-22-217-6785
haruki@qclhp.chem.tohoku.ac.jp
42
Jacox, Marilyn E.
Mail Stop 8441
Optical Technology Division
National Institute of Standards and
Technology
Gaithersburg, MD 20899-8441
USA
Tel: +1-301-975-2547
Fax: +1-301-869-5700
marilyn.jacox@nist.gov
Jensen, Per
Faculty of Mathematics and Natural
Sciences, Department of Chemistry
Bergische Universität Wuppertal
Wuppertal, D-42097
Germany
Tel: +49-202-439-2468
Fax: +49-202-439-2509
jensen@uni-wuppertal.de
Jones, Norma
Saint Mary's University
Burke Building, Suite 110
Halifax NS, B3H 3C3
Canada
Tel: +1-902-496-8169
Fax: +1-902-496-8772
wjones@smu.ca
Jones, William E.
Saint Mary's University
Burke Building, Suite 110
Halifax NS, B3H 3C3
Canada
Tel: +1-902-496-8169
Fax: +1-902-496-8772
wjones@smu.ca
Kable, Scott H.
School of Chemistry
University of Sydney
Sydney, NSW 2006
Australia
Tel: +61-2-9351-2756
Fax: +61-2-9351-3329
s.kable@chem.usyd.edu.au
Kanamori, Hideto
Department of Physics
Tokyo Institute of Technology
2-12-1 Ohokayama, Muguro-ku
Tokyo, 152-8551
Japan
Tel: +81-3-5734-2615
Fax: +81-3-5734-2751
kanamori@phys.titech.ac.jp
Kato, Hajime
Molecular Photoscience Research Centre
Kobe University
Rokkodai-cho 1-1, Nada-ku
Kobe, 657-8501
Japan
Tel: +81-78-803-5671
Fax: +81-78-803-5678
h-kato@kobe-u.ac.jp
Katoh, Kaoru
Department of Basic Science
Graduate School of Arts and Sciences
The University of Tokyo
Komaba 3-8-1, Meguro-ku
Tokyo, 153-8902
Japan
Tel: +81-3-5454-6766
Fax: +81-3-5454-6721
katoh@bunshi.c.u-tokyo.ac.jp
Kobayashi, Ayana
Graduate School of Sci. and Engine.
Tokyo Inst. Tech, Tokyo, Japan
2-12-1 Ohokayama, Muguro-ku
Tokyo, 152-8501
Japan
Tel: +81-3-5734-2704
Fax: +81-3-5734-2751
kaori@molec.ap.titech.ac.jp
Kobayashi, Tsuyoshi
Graduate School of Sci. and Engine.
Tokyo Inst. Tech, Tokyo, Japan
2-12-1 Ohokayama, Muguro-ku
Tokyo, 152-8501
Japan
Tel: +81-3-5734-2704
Fax: +81-3-5734-2751
kaori@molec.ap.titech.ac.jp
43
Kobayashi, Kaori
Graduate School of Sci. and Engine.
Tokyo Inst. Tech, Tokyo, Japan
2-12-1 Ohokayama, Muguro-ku
Tokyo, 152-8501
Japan
Tel: +81-3-5734-2704
Fax: +81-3-5734-2751
kaori@molec.ap.titech.ac.jp
Kou, Che-lun
Department of Physics
National Central University
300, Jung Da Road
Chung Li, 32054
Taiwan
Tel: +886-3-4227151-5310
Fax: +
u860456@alumni.nthu.edu.tw
Kumae, Takashi
Div. of Health Promotion & Exercise
Natl. Inst. of Health Nutrition
1-23-1 Toyama, Shinjuku-ku
Tokyo, 162-8636
Japan
Tel: +81-3-3203-8061
Fax: +81-3-3203-1731
kumae@nih.go.jp
Lai, Ta-Jen
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3423
Fax: +
g913470@oz.nthu.edu.tw
Larsson, Mats
Department of Physics
Stockholm University
AlbaNova
Stockholm, SE-10691
Sweden
Tel: +46-8-5537-8647
Fax: +46-8-5537-8601
mats.larsson@physto.se
Lee, Yin-Yu
National Synchrotron Radiation Research
Center
101, Hsin-Ann Road
Science-Based Industrial Park
Hsinchu, 30077
Taiwan
Tel: +886-3-5780281-7114
Fax: +886-3-5783813
yylee@nsrrc.org.tw
Lee, Sheng-Jui
Department of Chemistry
National Tsing Hua University
Hsinchu, 300
Taiwan
Tel: +886-3-5715131-3427
Fax: +886-3-5721614
g913468@oz.nthu.edu.tw
Lee, Yuan-Pern
Department of Applied Chemistry
National Chiao Tung University
Hsinchu, 30010
Taiwan
Tel: +886-3-5715131-3345
Fax: +886-3-5722892
yplee@mx.nthu.edu.tw
Lee, Shih-Huang
National Synchrotron Radiation Research
Center
101, Hsin-Ann Road
Science-Based Industrial Park
Hsinchu, 30077
Taiwan
Tel: +886-3-5780281
Fax: +886-3-5783813
shlee@nsrrc.org.tw
Lee, Y. T.
Institute of Atomic and Molecular Sciences,
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8200
Fax: +886-2-2785-3852
hcshaw@po.iams.sinica.edu.tw
44
Leone, Stephen R.
University of California and Lawrence
Berkeley National Laboratory
Department of Chemistry
209 Gilman Hall
Berkeley, CA 94720-1460
USA
Tel: +1-510-643-5467
Fax: +1-510-642-6262
sri@cchem.berkeley.edu
Lester, Marsha I.
Department of Chemistry
University of Pennsylvania
231 S. 34th Street
Philadelphia, PA 19104-4640
USA
Tel: +1-215-898-4640
Fax: +1-215-573-2112
milester@sas.upenn.edu
Li, Zhi-Ru
Institute of Theoretical Chemistry
Jilin University
Changchun, 130023
China
Tel: +86-431-8498964
Fax: +86-431-8945942
lzr@mail.jlu.edu.cn
Liang, Chi-Wei
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2246-6016
Fax: +886-2-2362-0200
aequora@ms23.hinet.net
Lin, Ming Chang
Department of Chemistry
Emory University
1515 Dickey Drive
Atlanta, Georgia 30322
USA
Tel: +1-404-727-2825
Fax: +1-404-727-6586
chemmcl@emory.edu
Lin, Min-Fu
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8268
Fax: +886-2-2362-0200
R90223029@ms90.ntu.edu.tw
Lin, Jung-Lee
IAMS, Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8222
Fax: +886-2-2362-0200
jllin@pub.iams.sinica.edu.tw
Lin, I-Feng
National Synchrotron Radiation Research
Center
101, Hsin-Ann Road
Science-Based Industrial Park
Hsinchu, 30077
Taiwan
Tel: +886-3-5780281
Fax: +886-3-5783805
iflin@nsrrc.org.tw
Lin, Qiong
Physical Chemistry Lab., ETH Honggerberg,
HCI E209
Zurich, CH-8093
Switzerland
Tel: +41-1633-4391
Fax: +41-1632-1021
willitsch@xuv.phys.chem.ethz.ch
Lin, King-Chuen
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2369-0152x101
Fax: +886-2-2362-0200
kclin@ccms.ntu.edu.tw
45
Lin, Sheng Hsien
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8203
Fax: +886-2-2362-4925
jwhsu@pub.iams.sinica.edu.tw
Lin, Jim J.
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8258
Fax: +886-2-2362-0200
jimlin@po.iams.sinica.edu.tw
Lineberger, William Carl
JILA, 440 UCB
University of Colorado
Boulder, CO 80309-0440
U. S. A.
Tel: +1-303-492-7834
Fax: +1-303-492-8994
wcl@jila.colorado.edu
Liske, Christiane
Department of Chemistry
University of Basel
Klingelbergstrasse 80
Basel, CH-4056
Switzerland
Tel: +41-612673826
Fax: +41-612673855
j.p.maier@unibas.ch
Liu, Chen-Lin
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8268
Fax: +886-2-2362-0200
liuchenlin.ac88g@nctu.edu.tw
Liu, Suet-Yi
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3346
Fax: +886-3-5722892
u890461@oz.nthu.edu.tw
Liu, Shilin
Department of Chemical Physics
University of Science & Technology of China
Hefei, 230026
China
Tel: +86-551-3602323
Fax: +86-551-3607084
slliu@ustc.edu.cn
Liu, Tsui-Yu
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3339
Fax: +886-3-5721614
tyliu@mx.nthu.edu.tw
Liu, Kopin
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8259
Fax: +886-2-2363-0578
kpliu@gate.sinica.edu.tw
Liu, Ching-Ping
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3420
Fax: +886-3-5722892
d877406@oz.nthu.edu.tw
46
Liu, Kuan-Lin
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3427
Fax: +886-3-5721614
d927429@oz.nthu.edu.tw
Lu, Y.-J.
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8257
Fax: +886-2-2362-0200
albert92@gate.sinica.edu.tw
Luh, Wei-Tzou
Department of Chemistry
National Chung Hsing University
250, Kuo-Kuang Road
Taichung, 402
Taiwan
Tel: +886-4-2285-2238
Fax: +886-4-2286-2547
wtluh@dragon.nchu.edu.tw
Luo, Liyang
Department of Applied Chemistry
National Chiao Tung University
1001, Ta-Hsueh Rd.
Hsinchu, 30010
Taiwan
Tel: +886-3-5712121-56570
Fax: +886-3-5723764
lenon.ac88g@nctu.edu.tw
Luo, Chu-Yung
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8257
Fax: +886-2-2362-0200
jylau@gate.sinica.edu.tw
Luther, Klaus
Institut für Physikalische Chemie
der Universität Göttingen
Tammannstraβe 6
Göttingen, D-37077
Germany
Tel: +49-551-393120
Fax: +49-551-393-150
kluther@gwdg.de
Maier, John P.
Department of Chemistry
University of Basel
Klingelbergstrasse 80
Basel, CH-4056
Switzerland
Tel: +41-612673826
Fax: +41-612673855
j.p.maier@unibas.ch
Martínez-Núñez, Emilio
Departamento de Qijica Fisica
Facultad de Quimica
Avda das Ciencias s/n
Santiago de Compostela, 15782
Spain
Tel: +34-981-563100-14450
Fax: +34-981-595012
qfemilio@usc.es
McCunn, Laura R.
James Franck Institute
University of Chicago
5640 S. Ellis Ave.
Chicago, IL 60637
USA
Tel: +1-773-702-9003
Fax: +
lrmccunn@uchicago.edu
van de Meerakker, Bas
Dept. of Mole. Phys.
Fritz-Haber-Institut der
Max-Planck-Gesellschaft
Faradayweg 4-6
Berlin, D-14195
Germany
Tel: +49-30 84 1357 31
Fax: +49-30 84 1356 03
basvdm@fhi-berlin.mpg.de
47
Meijer, Gerard
Dept. of Mole. Phys.
Fritz-Haber-Institut der
Max-Planck-Gesellschaft
Faradayweg 4-6
Berlin, D-14195
Germany
Tel: +49-30 84 1356 02
Fax: +49-30 84 1356-11
meijer@fhi-berlin.mpg.de
Merer, Anthony J.
Department of Chemistry
University of British Columbia
2036 Main Mall
Vancouver, B. C., V6T 1Z1
Canada
Tel: +1-604-822-2950
Fax: +1-604-822-2847
merer@chem.ubc.ca
Merkt, Frederic
Physical Chemistry Lab.
ETH Honggerberg, HCI
Zurich, CH-8093
Switzerland
Tel: +41-1-632-4367
Fax: +41-1-632-1021
merkt@xuv.phys.chem.ethz.ch
Miller, Barbara
Department of Chemistry
Ohio State University
100 W. 18th Avenue
Columbus, OH 43210
USA
Tel: +1-614-292-2569
Fax: +1-614-292-1948
tamiller+@osu.edu
Miller, Terry A.
Department of Chemistry
Ohio State University
100 W. 18th Avenue
Columbus, OH 43210
USA
Tel: +1-614-292-2569
Fax: +1-614-292-1948
Tamiller+@osu.edu
Momose, Takamasa
Division of Chemistry
Graduate School of Science
Kyoto, 606-8502
Japan
Tel: +81-75-753-4048
Fax: +81-75-753-4000
momose@kuchem.kyoto-u.ac.jp
Morrison, Marc D.
Physical and Theoretical Chemistry
Laboratory
University of Oxford
South Parks Road
Oxford, OX1 3QZ
UK
Tel: +44-1865-275484
Fax: +44-1865-275410
marc.morrison@tri.ox.ac.uk
Muller-Dethlefs, Klaus
Department of Chemistry
The University of York
York, YO10 5DD
UK
Tel: +44-1904-434526
Fax: +44-1904-434527
kmd6@york.ac.uk
Nee, J. B.
Department of Chemistry
National Central University
Chung-Li, 32054
Taiwan
Tel: +886-3-422-7151x5311
Fax: +886-3-425-1175
jbnee@phy.ncu.edu.tw
Nesbitt, David J.
JILA/NIST, University of Colorado
UCB 440
Boulder, CO 80309-0440
USA
Tel: +1-303-492-8857
Fax: +1-303-735-1424
djn@jila.colorado.edu
48
Neusser, Hans J.
Physikalische Chemie
Technische Universität München
Lichtenbergstrasse 4
Garching, D-85748
Germany
Tel: +49-89-289-13388
Fax: +49-89-289-13412
neusser@ch.tum.de
Neusser, Sebastian
Physikalische Chemie
Technische Universität München
Lichtenbergstrasse 4
Garching, D-85748
Germany
Tel: +49-89-289-13388
Fax: +49-89-289-13412
neusser@ch.tum.de
Ni, Chi-Kung
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8268
Fax: +886-2-2362-0200
ckni@po.iams.sinica.edu.tw
O'Brien, James J.
Department of Chemistry
University of Missouri
8001 Natural Bridge Rd.
St. Louis, MO 63121-4499
USA
Tel: +1-314-516-5717
Fax: +1-314-516-5342
obrien@jinx.umsl.edu
O'Brien, Leah C.
Department of Chemistry
Southern Illinois University
Box 1652
Edwardsville, IL 62026-1652
USA
Tel: +1-618-650-3562
Fax: +1-618-650-3562
lobrien@siue.edu
Ogilvie, John F.
Escuela de Quimica
Universidad de Costa Rica
San Pedro, San Jose 2060
Costa Rica
Tel: +506-207-5325
Fax: +506-253-5020
ogilvie@cecm.sfu.ca
Pamidipati, Gayairi Hela
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3425
Fax: +886-3-5721614
hela@mx.nthu.edu.tw
Pan, Wan-Chun
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3427
Fax: +886-3-5721614
g923487@oz.nthu.edu.tw
Pimentel, Giselle
NASA Goddard Space Flight Center
Code 691
Laboratory for Extraterrestrial Physics
Greenbelt, MD 20771
USA
Tel: +1-301-286-1427
Fax: +1-301-286-1683
apimentel@lepvax.gsfc.nasa.gov
Pimentel, Andre S.
NASA Goddard Space Flight Center
Code 691
Laboratory for Extraterrestrial Physics
Greenbelt, MD 20771
USA
Tel: +1-301-286-1427
Fax: +1-301-286-1683
apimentel@lepvax.gsfc.nasa.gov
49
Pollack, Ilana B.
Department of Chemistry
University of Pennsylvania
Philadelphia, PA 19104-6323
USA
Tel: +1-215-898-5765
Fax: +1-215-573-2112
ipollack@sas.upenn.edu
Pradhan, Manik
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8222
Fax: +886-2-2362-0200
Mana_p2000@yahoo.com
Radi, Peter P.
Paul Scherrer Institut
Department General Energy
Villigen, CH-5232
Switzerland
Tel: +41-56-310-4127
Fax: +41-56-310-2199
peter.radi@psi.ch
Ramsay, Donald A.
Steacie Institute of Molecular Sciences
National Research Council
Ottawa, K1A 0R6
Canada
Tel: +1-613-237-6667
Fax: +
donald.ramsay@nrc.ca
Reid, Scott A.
Marquette University
Department of Chemistry
P. O. Box 1881
Milwaukee, WI 53201-1881
USA
Tel: +1-414-288-7565
Fax: +1-414-288-7066
scott.reid@mu.edu
Rouillé, Gaël
Joint Laboratory Astrophysics Group
Institut für Festkörperphysik
Helmholtzweg 3
Jena, 07743
Germany
Tel: +49-3641-9-47306
Fax: +49-3641-9-47308
gael_rouille@yahoo.com
Rowland, F. Sherwood
Dept. Chemistry and Earth System Sci.
University of California, Irvine
516 Rowland Hall
Irvine, CA 92697-2025
USA
Tel: +1-949-824-6016
Fax: +1-949-824-2905
rowland@uci.edu
Schatz, George C.
Department of Chemistry
Northwestern University
2145 Sheridan Rd.
Evanston, IL 60208-3113
USA
Tel: +1-847-491-5657
Fax: +1-847-491-7713
schatz@chem.northwestern.edu
Serrano, Adela
Departamento de Quimica Fisica I
Universidad Complutense de Madrid
Madrid, 28040
Spain
Tel: +34-913-944-126
Fax: +34-913-944-135
JFC@LEGENDRE.QUIM.UCM.ES
Seymour, Stephanie G.
Dipartimento di Chimica
Universita di Perugia
Perugia, 06123
Italy
Tel: +39-0755855514
Fax: +39-0755855606
piero@dyn.unipg.it
50
Shida, Tadamasa
Kanagawa Institute of Technology
517-95 Iwakura Nagatanicho, Sakyo-ku
Kyoto, 606-0026
Japan
Tel: +81-75-722-7841
Fax: +81-75-722-7841
shida@gen.kanagawa-it.ac.jp
Shiu, Vincent Weicheng
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8257
Fax: +886-2-2362-0200
wcshiu@gate.sinica.edu.tw
Simard, Benoit
Steacie Institute for Molecular Sciences,
NRC
Room 1047-100 Sussex Drive
Ottawa, K1A 0R6
Canada
Tel: +1-613-990-0977
Fax: +1-613-991-2648
Benoit.Simard@nrc-cnrc.gc.ca
Skodje, Rex T.
Department of Chemistry
University of Colorado
Boulder, Colorado 80309
USA
Tel: +1-303-492-8194
Fax: +1-303-492-5894
skodje@spot.Colorado.edu
Slenczka, Alkwin
Department of Physical Chemistry
University of Regensburg
Universitatsstrasse 31
Regensburg, 92053
Germany
Tel: +49-941-943-4487
Fax: +49-941-943-4488
Bernhard.Dick@chemie.uni-regensburg.de
Steimle, Timothy C.
Department of Chemistry and Biochemistry
Arizona State University
Tempe, AZ 85287-1604
USA
Tel: +1-480-965-3265
Fax: +1-480-965-2747
Tsteimle@asu.edu
Sun, Ying-Chieh
Department of Chemistry
National Taiwan Normal University
88, Sec. 4, Ting Chou Rd.
Taipei, 116
Taiwan
Tel: +886-2-2935-0749x122
Fax: +886-2-2932-4249
sun@scc.ntnu.edu.tw
Suzuki, Toshinori
Chemical Dynamics Laboratory
Discovery Research Institute
RIKEN (Institute of Physical and Chemical
Research)
Wako, Saitama, 351-0198
Japan
Tel: +81-48-467-1433
Fax: +81-48-467-1403
toshisuzuki@riken.jp
Tang, Zichao
State Key Laboratory of Molecular Reaction
Dynamics
Center for Molecular Science
Institute of Chemistry
The Chinese Academy of Sci.
Beijing, 100080
China
Tel: +86-10-6255-8906
zichao@mrdlab.icas.ac.cn
ter Meulen, E. (Liesbeth) M. J.
University of Nijmegen
Toernooiveld 1
Nijmegen, 6525 ED
The Netherlands
Tel: +31-243653022
Fax: +31-243653311
htmeulen@sci.kun.nl
51
ter Meulen, J. (Hans) J.
University of Nijmegen, Toernooiveld 1
Nijmegen, 6525 ED
The Netherlands
Tel: +31-243653022
Fax: +31-243653311
htmeulen@sci.kun.nl
Thomas, Richard
Department of Physics
Stockholm University
Alba Nova University Center
Stockholm, SE-106 91
Sweden
Tel: +46-8-55378784
Fax: +46-8-55378601
Richard.Thomas@physto.se
Timonen, Raimo S.
Laboratory of Physical Chemistry
University of Helsinki
P. O. Box 55 (A.I. Virtasen aukio 1)
Helsinki, FIN-00014
Finland
Tel: +358-9-1915-0302
Fax: +358-9-1915-0279
raimo.timonen@helsinki.fi
Tsai, Ming-Chang
Institute of Atomic and Molecular Science
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8289
Fax: +886-2-2362-0200
u8825535.ac88g@nctu.edu.tw
Tseng, Shiang Y.
Department of Applied Chemistry
National Chiao Tung University
Hsinchu, 30010
Taiwan
Tel: +886-3-5712121-56551
Fax: +886-3-5723764
yang.ac91g@nctu.edu.tw
Tseng, Chien-Ming
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8268
Fax: +886-2-2362-0200
CMTseng@pub.iams.sinica.edu.tw
Tsung, Jieh-Wen
Department of Physics
National Tsing Hua University
101, Sec. 2, Kuang Fu Road
Hsinchu, 30013
Taiwan
Tel: +886-2-2794-4108
Fax: +886-2-2362-0200
u910619@oz.nthu.edu.tw
Tzeng, Wen Bih
Institute of Atomic and Molecular Science
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8222
Fax: +886-2-2362-0200
wbt@po.iams.sinica.edu.tw
Varberg, Thomas D.
Department of Chemistry
Macalester College
1600 Grand Ave.
St. Paul, MN 55105-1899
USA
Tel: +1-651-696-6468
Fax: +1-651-696-6432
varberg@macalester.edu
Vázquez, Saulo A.
Departamento de Química Física
Facultad de Química
Avda das Ciencias s/n
Santiago de Compostela, 15782
Spain
Tel: +34-981-563100-14228
Fax: +34-981-595012
qfsaulo@usc.es
52
Vilesov, Alexander A.
Department of Chemistry
University of Southern California
920 West 37th Street
Los Angeles, CA 90089
USA
Tel: +1-213-821-2936
Fax: +1-213-740-3972
vilesov@usc.edu
Vilesov, Andrey F.
Department of Chemistry
University of Southern California
920 West 37th Street
Los Angeles, CA 90089
USA
Tel: +1-213-821-2936
Fax: +1-213-740-3972
vilesov@usc.edu
Vilesov, Alla V.
Department of Chemistry
University of Southern California
920 West 37th Street
Los Angeles, CA 90089
USA
Tel: +1-213-821-2936
Fax: +1-213-740-3972
vilesov@usc.edu
Wang, Chia C.
University of California, Berkeley and
Lawrence Berkeley National Laboratory
2308 Warring St Apt 101
Berkeley, CA 94704
USA
Tel: +1-510-495-2412
Fax: +1-510-486-5311
CCWang@lbl.gov
Wang, Chia Y.
Department of Applied Chemistry
National Chiao Tung University
Hsinchu, 30010
Taiwan
Tel: +886-3-5131516
Fax: +886-3-5723764
inporphyrin@yahoo.com.tw
Wang, Li
Dalian Institute of Chemical Physics
457 Zhongshan Road
Dalian, 116023
China
Tel: +86-411-843-79243
Fax: +86-411-846-75584
liwangye@dicp.ac.cn
Wei, Fang
Department of Chemistry
Peking University
Beijing, 100871
China
Tel: +86-10-627-53786
Fax: +86-10-627-51780
fwei@chem.pku.edu.cn
Western, Colin M.
School of Chemistry
University of Bristol
Cantock's Close
Bristol, BS8 1TS
UK
Tel: +44-117-928-8653
Fax: +44-117-952-0612
Willitsch, Stefan
Physical Chemistry Lab.
ETH Honggerberg, HCI E209
Zurich, CH-8093
Switzerland
Tel: +41-1633-4391
Fax: +41-1632-1021
willitsch@xuv.phys.chem.ethz.ch
Wong, Yung-Hao
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8257
Fax: +886-3-2362-0200
wong1225@ms9.hinet.net
53
Wu, Hsing-Chen
Institute of Atomic and Molecular Science
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8250
Fax: +886-2362-0200
pinguu@ms72.url.com.tw
Wu, Chia Yan
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-5407
Fax: +886-3-5722892
d883467@oz.nthu.edu.tw
Wu, Di
Institute of Theoretical Chemistry
Jilin University
Changchun, 130023
China
Tel: +86-431-8498964
Fax: +86-431-8945942
wud@mail.jlu.edu.cn
Wu, Yu Jong
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3346
Fax: +886-3-5722892
d893418@oz.nthu.edu.tw
Wu, Hao-Wei
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8217
Fax: +886-2-2362-0200
sinica21038@yahoo.com.tw
Yang, Sheng-Kai
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-5407
Fax: +886-3-5722892
g923451@oz.nthu.edu.tw
Yang, Tzung R.
Department of Applied Chemistry
National Chiao Tung University
Hsinchu, 30010
Taiwan
Tel: +886-3-5712121-56551
Fax: +886-3-5723764
yang.ac91g@nctu.edu.tw
Yang, Chia-Ming
Department of Chemistry
National Tsing Hua University
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3423
Fax: +
g913467@oz.nthu.edu.tw
Yu, Chin-Hui
Department of Chemistry
National Tsing Hua University
101, Sec. 2, Kuang Fu Road
Hsinchu, 30013
Taiwan
Tel: +886-3-5715131-3411
Fax: +886-3-5721534
chyu@mx.nthu.edu.tw
Yu, Jen-Shiang K.
Dept. Biological Sci. Technol.
National Chiao Tung University
75, Po-Ai Street
Hsinchu, 300
Taiwan
Tel: +886-3-5726111x56943
Fax: +886-3-5729288
jsyu@mail.nctu.edu.tw
54
Zhang, Alan
Department of Chemistry
University of California, Riverside
Riverside, CA 92521-0403
USA
Tel: +1-909-787-4197
Fax: +1-909-787-4713
jingsong.zhang@ucr.edu
Zhang, Guiqiu
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8217
Fax: +886-2-2362-0200
wal5762@yahoo.com.tw
Zhang, Bailin
Institute of Atomic and Molecular Sciences
Academia Sinica
P. O. Box 23-166
Taipei, 106
Taiwan
Tel: +886-2-2366-8257
Fax: +886-2-2362-0200
blzhang@gate.sinica.edu.tw
Zhang, Kevin
Department of Chemistry
University of California, Riverside
Riverside, CA 92521-0403
USA
Tel: +1-909-787-4197
Fax: +1-909-787-4713
jingsong.zhang@ucr.edu
Zhang, Xu
Department of Chemistry and Biochemistry
University of Colorado
Campus Box 215
Boulder, CO 80309
USA
Tel: +303-492-5406
Fax: +303-492-5894
xu.zhang@colorado.edu
Zhang, Jingsong
Department of Chemistry
University of California, Riverside
Riverside, CA 92521-0403
USA
Tel: +1-909-787-4197
Fax: +1-909-787-4713
jingsong.zhang@ucr.edu
Zhao, Qiuxia
Department of Chemistry
University of California, Riverside
Riverside, CA 92521-0403
USA
Tel: +1-909-787-4197
Fax: +1-909-787-4713
jingsong.zhang@ucr.edu
55
56
Index of Presenters
Abrash, Samuel A.
A2-19
Dagdigian, Paul J.
B2-06
Akimoto, Hajime
T2
Dyakov, Yuri A.
A1-07
Alam, M. S.
C1-13
Ehlerding, A.
C2-18
Althorpe, Stuart C.
C2-02
Endo, Yasuki
B2-01
Aoiz, F. J.
R4
Fujii, Asuka
C2-08
Bahou, Mohammed
C1-09
Fujimura, Yo
C1-08
Balfour, Walter J.
A2-10
Geppert, W. D.
B2-20
Balfour, Walter J.
B2-11
Graham, W. R. M.
A2-18
Bernath, P.
A2-09
Guss, Joseph
C1-15
Bernath, P.
B2-09
Halberstadt, Nadine
W4
Bondybey, Vladimir E.
W1
Han, Huei-Lin
B2-02
Brouard, Mark
R3
Han, Ke-Li
B1-17
Brown, John M.
A2-11
Heaven, Michael C.
F1
Butler, L. J.
C1-05
Hela, P. G.
A1-15
Casavecchia, P.
B1-01
Ho, Jr-Wei
C1-11
Casavecchia, P.
B1-02
Honma, Kenji
C1-04
Casavecchia, P.
C1-01
Hsu, Yen-Chu
F4
Casavecchia, P.
C1-02
Hu, Shui-Ming
A2-21
Castillo, J. F.
A1-11
Huang, Cheng-Liang
C2-14
Castillo, J. F.
B1-11
Hutson, Jeremy M.
F2
Chang, Chih-Wei
A1-16
Ishikawa, Haruki
B2-08
Chang, Chushuan
C1-06
Jacox, Marilyn E.
A2-16
Chang, Wei-Zhong
A2-03
Jensen, Per
A2-07
Chen, Hui-Fen
B2-16
Kanamori, H.
A2-14
Chen, I-Chia
M5
Kato, Hajime
C2-13
Chen, Kuo-mei
A2-08
Katoh, Kaoru
A2-01
Chen, Wei-Kan
A1-10
Katoh, Kaoru
C2-01
Chen, Yit-Tsong
C2-21
Kobayashi, Kaori
A2-02
Cheng, Mu-Jeng
C1-14
Kumae, Takashi
C1-16
Choi, Jong-Ho
M7
Larsson, M.
B2-18
Chou, Chun-Pang
C2-17
Lee, Sheng-Jui
C1-10
Chou, Sheng-Lung
B1-13
Lee, Shih-Huang
A1-05
Chou, Yung-Ching
A2-13
Lee, Yin-Yu
A1-08
Chou, Yung-Ching
B2-13
Leone, Stephen R.
M3
Continetti, Robert E.
A1-01
Lester, Marsha I.
C2-07
Curl, Robert F.
T3
Lester, Marsha I.
T5
57
Li, Zhi-Ru
B1-14
Reid, Scott A.
B2-03
Lin, I-Feng
A2-15
Reid, Scott A.
C2-03
Lin, Jim J.
A1-02
Rowland, F. Sherwood
T1
Lin, M. C.
T4
Schatz, George, C.
M8
Lin, Ming-Fu
B1-03
Shiu, Vincent W. C.
B1-06
Lineberger, W. Carl
M2
Simard, Benoit
C2-11
Liu, Chen-Lin
C1-03
Skodje, Rex T.
R2
Liu, Ching-Ping
B2-04
Slenczka, Alkwin
B1-08
Liu, Ching-Ping
C2-04
Steimle, Timothy C.
F3
Liu, Kopin
R1
Suzuki, Toshinori
M1
Liu, Kuan Lin
B1-15
ter Meulen, J. J.
A2-06
Luh, Wei-Tzou
C2-09
ter Meulen, J. J.
B1-10
Luo, Liyang
B1-16
Thomas, R. D.
C2-19
Luther, Klaus
C1-12
Timonen, Raimo
A1-12
Maier, John P.
F5
Tseng, Chien-Ming
A1-03
Martínez-Núnez, Emilio
B1-07
Tseng, S. Y.
A1-13
Matsui, H.
B2-19
van de Meerakker, S. Y. T.
A2-20
McCunn, L. R.
B1-05
Varberg, Thomas D.
C2-12
Meijer, Gerard
M4
Vázquez, Saulo A.
C1-07
Merer, A. J.
A2-12
Vilesov, Andrey F.
W3
Merkt, Frédéric
W2
Wang, Chia C.
B2-21
Miller, Terry A.
B2-12
Western, C. M.
B2-05
Momose, Takamasa
W5
Western, C. M.
C2-05
Morrison, M.
A1-17
Willitsch, Stefan
B2-15
Murty, D. V.
C2-20
Willitsch, Stefan
C2-15
Nee, J. B.
B2-14
Wu, Chia-Yan
A1-09
Nesbitt, David J.
C1-17
Wu, Di
A1-14
Neusser, H. J.
M6
Wu, Yu-Jong
C2-16
Ni, Chi-Kung
R5
Yang, Sheng-Kai
B1-09
O'Brien, James J.
C2-10
Zhang, Bailin
A1-06
O'Brien, Leah C.
B2-10
Zhang, Guiqiu
C2-06
Pimentel, Andre S.
B1-12
Zhang, Jingsong
A1-04
Pollack, Ilana B.
B2-07
Zhang, Jingsong
B1-04
Radi, Peter P.
A2-04
Zhang, Xu
A2-17
Ramsay, D. A.
A2-05
Zhang, Xu
B2-17
58
Tentative Menu during the Symposium
1. Monday lunch
— Braised Seafood Soup with Crab Meat
— Cantonese Dim Sum
— Fish
— Mixed Garden Vegetables
— Fried Rice in Cantonese Style
— Sweet Dessert
2. Monday dinner
— Stewed Chicken Soup
— Turnip Cakes and Spring Rolls
— Steamed Pork Dumplings
— Fried Rice Cakes with Pork
and Vegetables
— Sautéed Vegetable
— Fried Crispy Date Puree Pancake
3. Tuesday lunch
— Roast Duck and Honey-glazed Pork
— Chicken a la Viceroy (General Tsuo's Chicken)
— Steamed Beef on Chinese Cabbage
with Gravy
— Steamed Fish Fillet
— Sautéed Vegetables
— Sweet Corn Soup
59
4. Tuesday dinner
— Clam Chowder
— Bread
— Surf and Turf with Vegetable
and French Fries
— Dessert
5. Wednesday lunch
— Clear Tri-shred Soup
— Stewed Beef and Bean Curd Roll
— Sautéed Chicken with Peanuts
in Chili Sauce (Kong Bao Chicken)
—
—
—
Double Stewed Spare Ribs
Steamed Fish with Salty Cucumber
Sautéed Vegetables
6. Friday lunch
— Steamed Shrimp Shao Mai
and Vegetarian Dumplings
— Fried Pork
— Braised Noodles
— Sautéed Vegetables
— Sweet Taro Dessert
60
61
Map of the Taipei MRT
62
Programme of the 27th International Symposium on Free Radicals
July 25
Sunday
08:30−09:10
09:10−09:50
09:50−10:20
10:20−11:00
11:00−11:40
11:40−12:20
12:30−14:00
14:00−14:40
14:40−15:20
15:20−15:50
15:50−16:30
16:30−17:10
17:10−17:50
18:00−19:30
19:30−20:30
20:30−22:30
July 26
Monday
July 27
Tuesday
July 28
Wednesday
July 29
Thursday
July 30
Friday
Chair: YP Lee
Chair: SH Lin
Chair: Miller
Chair: Hepburn
Chair: Nesbitt
Opening: YT Lee
T1 Rowland
W1 Bondybey
R1 Liu
F1 Heaven
M1 Suzuki
T2 Akimoto
W2 Merkt
R2 Skodje
F2 Hutson
Coffee Break
Coffee Break
Coffee Break
Coffee Break
Coffee Break
Chair: Larsson
Chair: ter Meulen
Chair: Jacox
Chair: Butler
Chair: Merer
M2 Lineberger
T3 Curl
W3 Vilesov
R3 Brouard
F3 Steimle
M3 Leone
T4 MC Lin
W4 Halberstadt
R4 Aoiz
F4 Hsu
M4 Meijer
T5 Lester
W5 Momose
R5 Ni
F5 Maier
Lunch (B1F, Fu-Chuan Room)
Chair: Colin
Box Lunch
Lunch (B1F)
1-min Oral: C1 & C2
M5 Chen
IAMS
Chair: Zhang
Tour to
Lab Tour
M6 Neusser
Poster Presentations Conference Tour
Hsinchu
(depart at 14:00 W1~W5, R1~R5
(depart at 13:10
Registration
Coffee Break
(depart at 14:00
from the front F1~F5
from the front
(15:00~21:00) Chair: Continetti
entrance)
from the front
entrance)
(10F)
M7 Choi
C1-01~C1-17
entrance)
or
M8 Schatz
C2-01~C2-21
Free
Symposium Photo
Dinner at 17:30
Dinner (B1F)
Dinner (B1F) (BBQ at Y-S Club) Banquet at 18:30
(12F)
1-min Oral: A1 & A2 1-min Oral: B1& B2
Cultural Evening
Reception
(Skylounge)
(at Taipei EYE)
(1F)
Chair: Dagdigian
Chair: Shida
(Grand Garden) Poster Presentations Poster Presentations (buses depart at
M1~M8
T1~T5
19:45 from
A1-01~A1-17
B1-01~B1-17
Yuan-Shan Club)
A2-01~A2-21
B2-01~B2-21