JPL Spectral Line Catalog
Brian J. Drouin, Herbert M. Pickett
June 23rd
JPL Spectral Line Catalog
New Catalog Additions
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2008/04/13 102002 ClClOO
15078 1*
2008/03/28 47010 cis-HC-13-OO 15887 1*
2008/03/28 47009 cis-HCOOD
17502 1*
2008/03/28 47008 cis-DCOOH
22490 1*
2008/03/28 47004 HCOOD
18903 2*
2008/03/28 47003 DCOOH
21405 2*
2008/03/28 47002 HC-13-OOH
16515 2*
2008/03/26 52009 CH3Cl-37
6403 2*
2008/03/26 50007 CH3Cl-35
10053 2*
2008/03/25 72001 CaS
382 1*
2008/03/25 58003 CH3COCH3
61834 1*
2008/03/25 32003 CH3OH
4665 2*
2007/07/10 18003 H2O
3086 6*
2007/06/01 74003 C3H6O2
60054 1*
2007/03/06 31007 D13CO+
40 1*
2007/03/06 29002 HCO+ v=0,1,2
373 4*
2007/02/15 39005 NaO
6440 1*
2007/02/06 96002 S3
12039 1*
2007/02/06 128001 S4
6640 1*
2007/01/16 53001 C2H3CN
75697 3*
2006/11/13 44013 C3H8
183835 2*
2006/07/20 54005 HOCl-37
40627 4*
2006/07/20 52006 HOCl
40352 4*
June 23rd
HITRAN species in red
Atmospheric species in blue
JPL Spectral Line Catalog
HOCl Update
• Frequencies from
combined analysis
published in Journal of
Quantitative Spectroscopy
& Radiative Transfer 103
(2007) 558–564.
– Includes Doppler resolved
data to 1.8 THz
– FIR data of Flaud J-M, Birk
M, Wagner G, Orphal J,
Klee S, Lafferty WJ. The far
infrared spectrum of HOCl:
line positions and
intensities. J Mol Spectrosc
1998;191:362–7.
June 23rd
JPL Spectral Line Catalog
Water Update
(same as last time)
• Euler fit
– best predictability at high J, K
• Dipole Fix
– Strong lines are ~1% stronger now
• Herman Wallis fit to perturbed intensity
model
– effects strengths high J, K lines especially DK >
3
June 23rd
JPL Spectral Line Catalog
Water
Dipole
Why are results changing?
previously, JPL used a value of 1.84718 D
The current value used in the JPL compilation is 1.8546 D, this,
when combined with all HW corrections are consistent with measured Stark shifts
Where:
nStark = (0G + 2GM2)e2 units of G are Hz(V/cm)2
Levels component JPLcat
Literaturea %Diff [prev] %Meas
111 (0-1) 2G
0.226678
0.226644(45) 0.02 [-0.80] 0.04
110 (1-0) 2G
0.407111
0.407086(81) 0.01 [-0.77] 0.05
211 (0-1) 2G
0.162935
0.162902(32) 0.02 [-0.86] 0.04
_________________________________________________________
313-220 0G
0.077389
0.077514(11) -0.16 [-0.63] 0.14
313-220 2G
-0.042176 -0.042180(17) -0.01 [-0.64] 0.04
616-523 0G
0.199024
0.198564(110) 0.23 [-0.81] 0.55
616-523
-0.009607
-0.009598(15) 0.10 [-0.97] 0.16
2G
_______________________________________________________________________
a. S. A. Clough, Y. Beers, G. P. Klein, L.S. Rothman, (1973), J. Chem. Phys. 59, 2254-2259,
T. R. Dyke and J. S. Muenter, (1973), J. Chem. Phys, 59, 3125-3127.
June 23rd
JPL Spectral Line Catalog
Methanol Update
EOS MLS Radianc$ M$asur$m$nt, Band 10
F$bruary 6, 2008 (2008d037); v02.23 (cycl$ c01)
90S to 60S
20N to 60N
20S to 20N
60N to 90N
100.0
Radianc$ (K)
10.0
1.0
0.1
0.0
-0.1
EOS MLS Radianc$ M$asur$m$nt, Band 10
-1.0 N=11832
500.0
N=15250
90S
N=15279
to
N=11913
60SN=11955
N=5719
F$bruary 6, 2008 (2008d037); v02.23 (cycl$ c01)
N=16766
N=22191
60S
N=22083
N=16030
to 20S N=16982
N=8375
N=15794
N=21901
20S
N=22386
N=15365
to 20N N=16896
N=8283
N=15027
N=20647
20N
N=21476
N=14478
to 60N N=16002
N=7620
N=10807
N=14754
60N
N=15389
to 90N
N=10374
N=11466
N=5460
-10.0
10.0
100.0
10.0
Cor$PlusR4AB14
Radianc$
Radianc$(K)
(K)
1.0
1.0
0.1
0.1
-0.1
0.0
-0.1
-1.0
-10.0
-1.0
N=11832
5
10
N=15250
Chann$l
N=15279
N=11913
15 N=11955
20 25
Numb$r
N=5719
N=16766
5
10
N=22191
Chann$l
N=22083
N=16030
15 N=16982
20 25
Numb$r
N=8375
N=15794
5
10
N=21901
Chann$l
N=22386
N=15365
15 N=16896
20 25
Numb$r
N=8283
N=15027
5
10
N=20647
Chann$l
N=21476
N=14478
N=10807
N=10374
15 N=16002
20 25 N=14754
5
10 15 N=11466
20 25
Numb$r
N=7620
N=15389Chann$l Numb$r
N=5460
-10.0
10.0
0-10 km
10-20 km
20-30 km
30-40 km
40-60 km
60-100 km
Dots=Av$rag$, Thick Lin$s=rms about m$an, Shading=Standard D$viation (+/-), Thin Lin$s=Extr$ma, Diamonds=Est. Pr$cision
Half Ast$risk on plot bord$r indicat$ data off th$ plot rang$
1.0
Cor$PlusR4AB14
Radianc$ (K)
• Previous listing
limited to J < 12
• New fits
approaching J = 30
• MLS interested in
Q-branch pile up
near 635 GHz
(the ClO image sideband)
60S to 20S
500.0
Produc$d on 12-May-2008 11:30:551.16
Produc$d fil$nam$ MLS-Aura_L1BRADG-B10_v02-23-c01_2008d037.h5.Sp$ctrum.diff-B10-Cor$PlusR4AB14_v03-00-F020.ps
0.1
-0.1
-1.0
-10.0
5
June 23rd
10
15
20
Chann$l Numb$r
25
5
10
15
20
Chann$l Numb$r
25
5
10
15
20
Chann$l Numb$r
25
5
10
15
20
Chann$l Numb$r
25
5
10
15
20
Chann$l Numb$r
25
0-10 km
10-20 km
20-30 km
30-40 km
40-60 km
60-100 km
Dots=Av$rag$, Thick Lin$s=rms about m$an, Shading=Standard D$viation (+/-), Thin Lin$s=Extr$ma, Diamonds=Est. Pr$cision
Half Ast$risk on plot bord$r indicat$ data off th$ plot rang$
JPL Spectral Line Catalog
Produc$d fil$nam$ MLS-Aura_L1BRADG-B10_v02-23-c01_2008d037.h5.Sp$ctrum.diff-B10-Cor$PlusR4AB14_v03-00-F023.ps
Produc$d on 22-May-2008 16:47:391.16
Methanol Update
• Based on Li-Hong Xu, J. T. Hougen, J.
Mol. Spectrosc. 173 (1995) 540-551 which
has prediction up to 1 THz
• Improved J, K coverage & includes vT = 1
• S values were converted to Iab(300) using
Qrv = 6413.573 where Qv(300 K) = 2.187
• No attempts to correct ma, mb for torsion
June 23rd
JPL Spectral Line Catalog
Methyl Chloride Update
• Partition Function
Tweak for both CH335Cl
and CH337Cl
– Qv (300 K) = 1.041
– CH335Cl
Qrv (300 K) = 28103.92
– CH337Cl
Qrv (300 K) = 28559.87
June 23rd
JPL Spectral Line Catalog
Other Atmospheric Species
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•
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The Chloryl Chloride form of ClO Dimer
Cl
O
Cl
O
H. S. P. Müller, et al., J. Chem. Phys. 110, 11865 (1999)
Parameter
Cl—Cl
Cl===O
ClClO
OClO
Value
219.2 pm
143.7 pm
104.0°
114.6°
Propane
Acetone
– SPFIT analysis of data to
1.6 THz
– ErHAM
analysis to 600 GHz
Chloryl
Chloride
–
calculation
P. Groner,
et al.
Ap.of
J.
– SPCAT
Measurements
to 400
GHz
and(2002)
two
lowest
Supp.142
145-151
– ground
HSP Muller,
EA
Cohen,
1999
– vibrational
S
converted to 110,
Iab using
J.Chem.Phys.
11865.
–
B.rtvJ.= Drouin,
et al. J. Mol.
Q
15502961
– Quadrupole
splitting is not
Spectros.
240 (2) 227• Chloryl
Chloride
included
in
the
237 (2006). catalog
– experimental lines have not
• Acetone
been merged.
• Chloryl Chloride
– The partition function is
without quadrupole splitting.
June 23rd
JPL Spectral Line Catalog
Oxygen A-band & 1D
Intensities
—(b) 1S+g
—(a) 1Dg
—(X) 3S-g
June 23rd
JPL Spectral Line Catalog
New Apparatus for Linewidth
Measurements 20-200 K
June 23rd
JPL Spectral Line Catalog
CO spectra at 20 K
Typical Residual (X5)
Voigt with FM
576258 576260 576262 576264 576266 576268 576270 576272 576274 576276 576278
Frequency (MHz)
June 23rd
JPL Spectral Line Catalog
CO Broadening J = 5 - 4
10
B ro a d e n in g C o e ffe c ie n t (M H z /T o rr)
H2
H
H2
2
8
O2
O x yg e n
N2
N itro g e n
H2
H yd ro g e n
He
H e liu m
C O 2 C a rb o n D io x id e
H2
H2
6
He
N2
H2
N2
O2
H2
He
He
O2
CO2
H 22
N
CO2
CO2
CO2
O2
HNH
222
N
4
He
He
He
O2
O2
He
H2
H2
N2
O2
He
HH222
N
N2
OO22
HHee
HHee
HHee
2
50
100
T e m p e ra tu re (K )
June 23rd
JPL Spectral Line Catalog
150
200
CO Broadening J = 5 - 4
Γ = γ296 P(296/T)n
n
γ296 (MHz/Torr)
He
0.5455 ± 0.0040
1.8723 ± 0.0089
H2
0.5979 ± 0.0024
2.8235 ± 0.0079
CO2
0.351 ± 0.027
3.953 ± 0.064
N2
0.7725 ± 0.0031
2.376 ± 0.066
O2
0.7990 ± 0.0048
2.1404 ± 0.0081
CO
1.691 ± 0.013
2.174 ± 0.032
June 23rd
JPL Spectral Line Catalog
CO broadening –
Non-Power Law below 40 K
B ro a d e n in g C o e ffe c ie n t (M H z /T o rr)
14
12
H2
H yd ro g e n
He
H e liu m
H2
H yd ro g e n L o w T e m p e ra tu re
He
H e liu m L o w T e m p e ra tu re
H 2 - P o w e r L a w H ig h T e m p .
H2
H 2 - E x tra p o la tio n L o w T e m p .
H2
H e - P o w e r L a w H ig h T e m p .
H e - E x tra p o la tio n L o w T e m p .
10
H2
H
H2
2
8
H2
He
H2
H2
He
6
H2
He
H2
He
He
4
H2
He
He
HH2 2
He
H2
H2
HH22
He
He
HHee
HHee
HHee
2
0
50
100
T e m p e ra tu re (K )
June 23rd
JPL Spectral Line Catalog
150
200
Water Spectra at 22 K
556927 556929 556931 556933 556935 556937 556939 556941 556943 556945 556947
Frequency (MHz)
June 23rd
JPL Spectral Line Catalog
Water broadening J = 1
12
CO2
B ro a d e n in g C o e fficie n t (M H z/T o rr)
H2
CO2
CO2
10
H2
CO2
CO2
H2
H2
8
H2
H2
N2
N2
H 2 H 2 NH
H222
N2
N2
N2
N2
N2
6
H2
H2
C O 2 C a rb o n D io x id e
O2
O x yg e n
O2
4
N2
N itro g e n
He
H e liu m
N2
N2
H2
H yd ro g e n
N2
H2
H2
N2
N2 N2
H2
H2
O2
H2
H2
O2
O2
O2
O2 O2
O2
O2
O 22
O
He
H eH e
2
He
He
He
He
He
He He
He
He
He
He
He
He
0
50
100
150
T e m p e ra tu re (K )
June 23rd
JPL Spectral Line Catalog
200
Water broadening J = 1
Γ = γ296 P(296/T)n
n
γ296 (MHz/Torr)
He
-0.1551 ± 0.0044
0.8546 ± 0.0008
H2
0.4817 ± 0.0038
2.8235 ± 0.0079
CO2
0.492 ± 0.014
7.768 ± 0.058
N2
0.2718 ± 0.0049
5.2616 ± 0.019
O2
0.4070 ± 0.0044
2.8079 ± 0.0096
June 23rd
JPL Spectral Line Catalog
IR cross-sections
• Bruker FTS
– Ultimate resolution of
0.002 cm-1
– Cross-cell path 35 cm
• MM-wave beam
– 5 mW power
– DI/I = 10-4 s-1
– Monitor concentration
and impurities
June 23rd
JPL Spectral Line Catalog
Example: isotope ratios
OCS (642)
OCS (623)
OCS(622) Pressure (Torr)
0.35
0.02
0.018
0.016
0.014
0.012
0.01
0.008
0.006
0.004
0.002
0
0.3
0.25
0.2
0.15
0.1
0.05
0
0.15
0.175
0.2
0.225
0.25
Pressure (Torr)
June 23rd
JPL Spectral Line Catalog
0.275
0.3
OCS(iso) Pressure (Torr)
OCS (622)
Acknowledgements
• MLS
– Nathaniel Livesey, William Read
•
•
•
•
•
Peter Groner
Ed Cohen
John Pearson
Michael Dick
Tim Crawford
June 23rd
JPL Spectral Line Catalog