Supplementary Files For
An Isotopic-Independent Highly-Accurate Potential Energy Surface
for CO2 Isotopologues and Primitive 12C16O2 IR Line lists
by
Xinchuan Huang, David W. Schwenke, Sergey A. Tashkun, and Timothy J. Lee
submitted to
J. Chem. Phys.
2012-01-18
The 133 references listed here are the source of data utilized in our Ames-1 PES refinement & postrefinement analysis.
(1) A data file of experimental energy levels determined from measured transitions was compiled and used
in the refinement that lead to the Ames-1 PES. The data file is based on a set of observed transitions for
12 16
C O2, collected from the literature and from a number of private communications [See below #1-#70].
Each transition belongs to an experimental spectrum band
(2) In order to check isotopic extrapolation properties of the refined Ames-1 PES, we performed J=0
calculations for 13 major isotopologues, namely 12C16O2, 13C16O2, 16O12C18O, 16O12C17O, 16O13C18O,
16 13 17
O C O, 12C18O2, 17O12C18O, 12C17O2, 13C18O2, 13C17O2, 17O13C18O, and 14C16O2. Then the computed J=0
energies were compared with Gv spectroscopic constants of vibrational states (with l2=0) collected from the
literature [See below for #5, #15, #17, #21, #23, #37, #43, #45, #48, #53, #54, #56, #57, #67, #72, #73,
#120-#133].
(3) In order to check the capabilities of the Ames-0 DMS we made a comparison of calculated intensities
with measured ones. The measured intensities were taken from papers [See below for #58-#119].
Questions for this reference list can be addressed to Tashkun@rambler.ru
1.
2.
3.
4.
5.
6.
7.
8.
9.
10.
11.
12.
13.
14.
15.
16.
17.
A. Amy-Klein, H. Vigu, and C. Chardonnet, J. Mol. Spectrosc. 228, 206 (2004).
Ph. Arcas, E. Arie, M. Cuisenier, and J. P. Maillard, Can. J. Phys. 61, 857 (1983).
Ph. Arcas, private communication (1985).
D. Bailly, C. Camy-Peyret, R. Lanquetin, J. Mol. Spectrosc. 182, 10 (1997).
D. Bailly, R. Farrenq, G. Guelachvili, and C. Rosseti, J. Mol. Spectrosc. 90, 74 (1981).
D. Bailly, and N. Legay, J. Mol. Spectrosc. 157, 1 (1993).
D. Bailly, S. A. Tashkun, V. I. Perevalov, J. L. Teffo, Ph. Arcas, J. Mol. Spectrosc. 190, 1 (1998).
D. Bailly, S. A. Tashkun, V. I. Perevalov, J. L. Teffo, Ph. Arcas, J. Mol. Spectrosc. 197, 114 (1999).
D. Bailly, ‘Charge électrique continue dans CO2’. These, Universite de Paris-Sud, Paris (1983).
D. Bailly, J. Mol. Spectrosc. 161, 275 (1993).
D. Bailly, J. Mol. Spectrosc. 166, 1 (1994).
D. Bailly, J. Mol. Spectrosc. 166, 383 (1994).
D. C. Benner, V. Malathy Devi, C. P. Rinsland, P. S. Ferry-Leeper, Appl. Opt. 27, 1588 (1988).
G. Blanquet, J. Walrand, and J. L. Teffo, Appl. Opt. 27, 2098 (1988).
L. C. Bradley, K. L. Soohoo, and C. Freed, IEEE J. Quantum. Electron. 22, 234 (1986).
L. R. Brown and R. A. Toth, J. Opt. Soc. Am. B 2, 842 (1985).
A. Campargue, D. Bailly, J. L. Teffo, S. A. Tashkun, and V. I. Perevalov, J. Mol. Spectrosc. 193, 204
(1999).
18. Ch. Chardonnet, A. Van Lerberghe, and Ch. J. Borde, Opt. Commun. 58, 333 (1986).
19. C. C. Chou, T. Lin, and J. T. Shy, J. Mol. Spectrosc. 205, 122 (2001).
20. C. C. Chou, A. G. Maki, S. Ja. Tochitsky, J. T. Shy, K. M. Evenson, and L. R. Zink. J. Mol. Spectrosc.
172, 233 (1995).
21. C. Claveau, J. L. Teffo, D. Hurtmans, and A. Valentin, J. Mol. Spectrosc. 189, 153 (1998).
22. Y. Ding, E. Bertseva, and A. Campargue, J. Mol. Spectrosc. 212, 219 (2002).
23. Y. Ding, A. Campargue, E. Bertseva, S. A. Tashkun, and V. I. Perevalov. J. Mol. Spectrosc. 231, 117
(2005).
24. J. Dupre-Maquaire and P. Pinson, J. Mol. Spectrosc. 62, 181 (1976).
25. M. P. Esplin and M. L. Hoke, J. Quant. Spectrosc. Radiat. Transfer 48, 573 (1992).
26. M. P. Esplin and L. S. Rothman, J. Mol. Spectrosc. 116, 351 (1986).
27. M. P. Esplin, H. Sakai, L. S. Rothman, G. A. Vanasse, W. M. Barowy, and R. J. Huppi, AFGL-TR0046 (1986);
28. B. Frech, L. F. Constantin, A. Amy-Klein, O. Phavorin, C. Daussy, Ch. Chardonnet, and M. Murtz,
Appl. Phys. B 67, 217 (1998).
29. A. Groh, D. Gordon, M. Schneider, W. Zimmermann, and W. Urban, J. Mol. Spectrosc. 146, 161
(1991).
30. G. Guelachvili, J. Mol. Spectrosc. 79, 72 (1980).
31. V-M. Horneman, J. Mol. Spectrosc. 241, 45 (2007).
32. E. Inbar and A. Arie, Appl. Phys. B 68, 99 (1999).
33. K. Jolma, J. Kauppinen, and V. M. Horneman, J. Mol. Spectrosc. 101, 300 (1983).
34. S. Kassi, K-F. Song, and A. Campargue, J. Quant. Spectrosc. Radiat. Transfer 110, 1801 (2009).
35. J. Kauppinen, K. Jolma, and V. M. Horneman, Appl. Opt. 21, 3332 (1982).
36. J. P. Maillard, M. Cuisenier, Ph. Arcas, E. Arie, and C. Amiot, Can. J. Phys. 58, 1560 (1980).
37. Z. Majcherova, P. Macko, D. Romanini, V. I. Perevalov, S. A. Tashkun, J. L. Teffo, and A. Campargue
J. Mol. Spectrosc. 230, 1 (2005).
38. A. G. Maki, C. C. Chou, K. M. Evenson, L. R. Zink, and J. T. Shy, J. Mol. Spectrosc. 167, 211 (1994).
39. V. Malathy Devi, D. C. Benner, C. P. Rinsland, and M. A. H. Smith, J. Quant. Spectrosc. Radiat.
Transfer 60, 741 (1999).
40. V. Malathy Devi, D. C. Benner, M. A. H. Smith, L. R. Brown, and M. Dulick, J. Quant. Spectrosc.
Radiat. Transfer 76, 411 (2003).
41. V. Malathy Devi, D. C. Benner, M. A. H. Smith, and C. P. Rinsland, J. Quant. Spectrosc. Radiat.
Transfer 76, 289 (2003).
42. V. Malathy Devi, C. P. Rinsland, and D. C. Benner, Appl. Opt. 23, 4067 (1984).
43. J. Y. Mandin, J. Mol. Spectrosc. 67, 304 (1977).
44. D. Mazzotti, P. Cancio, G. Giusfredi, P. De Natale, and M. Prevedelli, Opt. Lett. 30, 997 (2005).
45. C. E. Miller and L. R. Brown, J. Mol. Spectrosc. 228, 329 (2004).
46. C. E. Miller, private communication (2009).
47. R. Paso, J. Kauppinen, and R. Anttila, J. Mol. Spectrosc. 79, 236 (1980).
48. B. V. Perevalov, S. Kassi, D. Romanini, V. I. Perevalov, S. A. Tashkun, and A. Campargue. J. Mol.
Spectrosc. 238, 241 (2006).
49. F. R. Petersen, J. S. Wells, K. J. Siemsen, A. M. Robinson, and A. G. Maki, J. Mol. Spectrosc. 105, 324
(1984).
50. A. S. Pine and G. Guelachvili, J. Mol. Spectrosc. 79, 84 (1980).
51. K. J. Siemsen, and B. G. Whitford, Opt. Commun. 22, 11 (1977).
52. H. Sakai, Paper ME7, 38th Molecular Spectroscopy Symposium, Ohio (1983).
53. R. L. Sams and J. R. DeVoe, J. Mol. Spectrosc. 128, 296 (1988).
54. S. A. Tashkun, V. I. Perevalov, J. L. Teffo, M. Lecoutre, T. R. Huet, A. Campargue, D. Bailly, and M.
P. Esplin, J. Mol. Spectrosc. 200, 162 (2000). [S1.71]
55. J. Vander Auwera, R. El Hachtouki, and L. R. Brown, Mol. Phys. 100, 3563 (2002).
56. G. Weirauch and A. Campargue J. Mol. Spectrosc. 207, 263 (2001).
57. G. Weirauch, G. Wumaier, A. Campargue, S. A. Tashkun, V. I. Perevalov, and J. L. Teffo, J. Mol.
Spectrosc. 198, 187 (1999).
58. F. André, M. Y. Perrin, and J. Taine, J. Mol. Spectrosc. 228, 187 (2004).
59. D. C. Benner and C. P. Rinsland, J. Mol. Spectrosc. 112, 18 (1985).
60. G. Durry, J. S. Li, I. Vinogradov, A. Titov, L. Joly, J. Cousin, T. Decarpenterie, N. Amarouche, X. Liu,
B. Parvitte, O. Korablev, M. Gerasimov, and V. Zéninari, Appl. Phys. B 99, 339 (2010).
61. L. P. Giver, L. R. Brown, C. Chackerian Jr, and R. S. Freedman, J. Quant. Spectrosc. Radiat. Transfer
78, 417 (2003).
62. L. P. Giver, R. J. Kshirsagar, R. S. Freedman, C. Chackerian Jr, R. B. Wattson, and L. R. Brown, Fifth
Biennial HITRAN Conference. Bedford, MA, p.30 (1998).
63. C. P. Rinsland, D. C. Benner, and V. Malathy Devi, Appl. Opt. 24, 1644 (1985).
64. C. P. Rinsland, D. C. Benner, and V. Malathy Devi, Appl. Opt. 25, 1204 (1986).
65. C. P. Rinsland, D. C. Benner, D. J. Richardson, and R. A. Toth, Appl. Opt. 22, 3805 (1983). [S4.22]
66. C. P. Rinsland and D. C. Benner, Appl. Opt. 23, 4523 (1984).
67. K-F. Song, S. Kassi, S. A. Tashkun, V. I. Perevalov, and A. Campargue, J. Quant. Spectrosc. Radiat.
Transfer 111, 332 (2010). [S4.58]
68. J. L. Teffo, C. Claveau, Q. Kou, G. Guelachvili, A. Ubelmann, V. I. Perevalov, and S. A. Tashkun, J.
Mol. Spectrosc. 201, 249 (2000).
69. R. A. Toth, L. R. Brown, C. E. Miller, V. Malathy Devi, and D. C. Benner, J. Mol. Spectrosc. 239, 221,
(2006).
70. R. B. Wattson, L. P. Giver, R. J. Kshirsagar, R. S. Freedman, and C. Chackerian Jr, Fifth Biennial
HITRAN Conference. Bedford, MA, p.29 (1998).
71. T. Cai, G. Gao, X. Gao, W. Chen, and G. Liu, Mol. Phys. 108, 539 (2010).
72. A. Campargue, A. Charvat, and D. Permogorov, Chem. Phys. Lett. 223, 567 (1994).
73. C. Claveau, J. L. Teffo, D. Hurtmans, A. Valentin, and R. R. Gamache, J. Mol. Spectrosc. 193, 15
(1999).
74. C. Corsi, F. D'Amato, M. De Rosa and G. Modugno, Eur. Phys. J. D6, 327 (1999).
75. V. Dana, A. Hamdouni, R. B. Wattson, and L. S. Rothman, Appl. Opt. 29, 2474 (1990).
76. V. Dana, J.-Y. Mandin, A. Barbe, J.-J. Plateaux, L. S. Rothman, and R. B. Wattson, J. Quant.
Spectrosc. Radiat. Transfer 52, 333 (1994).
77. V. Dana, J.-Y. Mandin, G. Guelachvili, Q. Kou, M. Morillon-Chapey, R. B. Wattson, and L. S.
Rothman, J. Mol. Spectrosc. 152, 328 (1992).
78. V. Dana, A. Valentin, A. Hamdouni, and L. S. Rothman, Appl. Opt. 28, 2562 (1989).
79. V. Dana and A. Valentin, Appl. Opt. 27, 4450 (1988).
80. M. R. De Backer-Barilly, A. Hamdouni, A. Barbe, and L. Regalia, ASA-99 Proceedings. p.165 (1999).
81. C. M. Deeley and J. W. C. Johns, J. Mol. Spectrosc. 129, 151 (1988).
82. V. M. Devi, D. C. Benner, C. P. Rinsland, and M. A. H. Smith, J. Quant. Spectrosc. Radiat. Transfer
60, 741 (1999).
83. V. M. Devi, D. C. Benner, M. A. H. Smith, L. R. Brown, and M. Dulick, J. Quant. Spectrosc. Radiat.
Transfer 76, 393 (2003).
84. V. M. Devi, C. P. Rinsland, and D. C. Benner, Appl. Opt. 23, 4067 (1984).
85. M. Fukabori, T. A. Aoki, T. E. Aoki, H. Ishida, T. Watanabe, Fifth Biennial HITRAN Conference.
Bedford, MA, p.32 (1998).
86. L. P. Giver, C. Charkerian Jr., M. N. Spencer, L. R. Brown, and R. B. Wattson. J. Mol. Spectrosc. 175,
104 (1996). [S4.40]
87. L. P. Giver, and C. Charkerian Jr., J. Mol. Spectrosc. 148, 80 (1991).
88. A. Hamdouni and V. Dana, Appl. Opt. 29, 1570 (1990).
89. J. Henningsen and H. Simonsen, J. Mol. Spectrosc. 203, 16 (2000).
90. A. Henry, R. Dahoo, and A. Valentin, Appl. Opt. 25, 3516 (1986).
91. T. Huet, N. Lacome, and A. Levy, J. Mol. Spectrosc. 128, 206 (1988).
92. J. W. C. Johns, Z. Lu, F. Thibault, R. Le Doucen, Ph. Arcas, Ch. Boulet, J. Mol. Spectrosc. 159, 259
(1993).
93. J. W. C. Johns, J. Vander Auwera, J. Mol. Spectrosc. 140, 71 (1990).
94. J. W. C. Johns, J. Mol. Spectrosc. 125, 442 (1987).
95. J. W. C. Johns, J. Mol. Spectrosc. 134, 433 (1989).
96. J. W. C. Johns, J. Quant. Spectrosc. Radiat. Transfer 48, 567 (1992).
97. R. J. Kshirsagar, L. P. Giver, and C. Charkerian Jr., J. Mol. Spectrosc. 199, 230 (2000).
98. J. Y. Mandin, V. Dana, M. Y. Allout, L. Regalia, A. Barbe, and J.-J. Plateaux, J. Mol. Spectrosc. 170,
604 (1995).
99. R. M. Mihalcea, D. S. Baer, and R. K. Hanson, Appl. Opt. 36, 8341 (1998).
100. B. V. Perevalov, A. Campargue, B. Gao, S. Kassi, S. A. Tashkun, and V. I. Perevalov, J. Mol.
Spectrosc. 252, 190 (2008).
101. V. I. Perevalov, and S. A. Tashkun. CDSD-296 (Carbon Dioxide Spectroscopic Databank): Updated
and Enlarged Version for Atmospheric Applications. In: 10th HITRAN database conference,
Cambridge MA, USA, 2008. see http://cdsd.iao.ru [S4.62]
102. I. Pouchet, V. Zéninari, B. Parvitte, and G. Durry, J. Quant. Spectrosc. Radiat. Transfer 83, 619
(2004).
103. A. Predoi-Cross, C. Luo, R. Berman, J. R. Drummond, and A. D. May, J. Chem. Phys. 112, 8367
(2000).
104. A. Predoi-Cross, A. D. May, A. Vitcu, J. R. Drummond, J.-M. Hartmann, and C. Boulet, J. Chem.
Phys. 120, 10520 (2004).
105. A. Predoi-Cross, A. V. Unni, W. Liu, I. Schofield, C. Holladay, A. R. W. McKellar, and D. Hurtmans,
J. Mol. Spectrosc. 245, 34 (2007).
106. L. Régalia-Jarlot, V. Zéninari, B. Parvitte, A. Grossel, X. Thomas, P. von der Heyden, and G. Durry, J.
Quant. Spectrosc. Radiat. Transfer 101, 325 (2006).
107. L. Rosenmann, S. Langlois, C. Delaye, and J. Taine, J. Mol. Spectrosc. 149, 167 (1991).
108. L. Rosenmann, S. Langlois, and J. Taine, J. Mol. Spectrosc. 158, 263 (1993).
109. J. Shao, X. M. Gao, W. J. Zhang, Y. Q. Yuan, Y. Yang, and S. X. Pei, Chinese Phys. Lett. 22, 57
(2005).
110. D. W. Steyert, M. Weber, J. Marcos Sirota, and D. C. Reuter, J. Quant. Spectrosc. Radiat. Transfer 54,
815 (1995).
111. T. Tanaka, M. Fukabori, T. Sugita, H. Nakajima, T. Yokota, T. Watanabe, and Y. Sasano, J. Mol.
Spectrosc. 239, 1 (2006). [S4.52]
112. R. A. Toth, R. H. Hunt, and E. K. Plyler, J. Mol. Spectrosc. 38, 107 (1971).
113. F. P. J. Valero, and R. W. Boese, J. Quant. Spectrosc. Radiat. Transfer 18, 391 (1977).
114. F. P. J. Valero, C. B. Suarez, and R.W. Boese, J. Quant. Spectrosc. Radiat. Transfer 22, 93 (1979).
115. F. P. J. Valero, C .B. Suarez, and R. W. Boese, J. Quant. Spectrosc. Radiat. Transfer 23, 337 (1980).
116. F. P. J. Valero, J. Mol. Spectrosc. 68, 269 (1977).
117. P. Varanasi and S. Chudamani, J. Geophys. Res. 94, 13069 (1989).
118. K. P. Vasilevskii, L. E. Danilochkina, and V. A. Kazbanov, Opt. Spectrosc. 38, 499 (1975).
119. L. Wang, V. I. Perevalov, S. A. Tashkun, A.W. Liu, and S. M.Hu, J. Mol. Spectrosc. 233, 297 (2005).
120. A.W. Liu, private communication 2010
121. A. Campargue, K.-F. Song, N. Mouton, V. I. Perevalov, and S. Kassi, J. Quant. Spectrosc. Radiat.
Transfer 659, 111 (2010).
122. Y. Ding, P. Macko, D. Romanini, V. I. Perevalov, S. A. Tashkun, J. L. Teffo, S. M. Hu, and A.
Campargue, J. Mol. Spectrosc. 226, 146 (2004).
123. Y. Ding, V. I. Perevalov, S. A. Tashkun, J. L. Teffo, A. W. Liu, S. M. Hu, J. Mol. Spectrosc. 222, 276
(2003).
124. A. Garnache, A. Liu, L. Cerutti, A. Campargue, Chem. Phys. Lett. 416, 22 (2005)
125. C. E. Miller, M. A. Montgomery, R. M. Onorato, C. Johnstone, T. P. McNicholas, B. Kovaric, L. R.
Brown, J. Mol. Spectrosc. 228, 355 (2004).
126. B. V. Perevalov, S. Kassi, V. I. Perevalov, S. A. Tashkun, A. Campargue, J. Mol. Spectrosc. 252, 143
(2008).
127. B. V. Perevalov, V. I. Perevalov, and A. Campargue, J. Quant. Spectrosc. Radiat. Transfer 109, 2437
(2008).
128. L. S. Rothman, R. L. Hawkins, R. B. Wattson, and R. R. Gamache, J. Quant. Spectrosc. Radiat.
Transfer 48, 537 (1992). [S3.1]
129. J. L. Teffo, C. Claveau, and A. Valentin, J. Quant. Spectrosc. Radiat. Transfer 59, 151 (1998).
130. R. A. Toth, C. E. Miller, L. R. Brown, V. Malathy Devi, and D. C. Benner, J. Mol. Spectrosc. 243, 43
(2007).
131. R. A. Toth, C. E. Miller, L. R. Brown, V. Malathy Devi, D. C. Benner, J. Mol. Spectrosc. 251, 64
(2008).
132. L. Wang, V. I. Perevalov, S. A. Tashkun, K.-F. Song, and S. M. Hu, J. Mol. Spectrosc. 247, 64
(2008).
133. X. Yang and C. Noda, J. Mol. Spectrosc. 195, 256 (1999). [S3.19]