Fundamental vibrational frequencies and spectroscopic constants of HOCS +, HSCO +, and isotopologues via quartic force fields

Journal of Physical Chemistry A

Volumn 116, Issue 38, 2012, Pages 9582-9590

  Fortenberry, Ryan C ^a,d   Huang, Xinchuan ^b   Francisco, Joseph S ^c   Crawford, T Daniel ^d   Lee, Timothy J ^a  

^a NASA AMES RESEARCH CENTER   (United States)

^b SETI INSTITUTE   (United States)

^c PURDUE UNIVERSITY   (United States)

^d VIRGINIA POLYTECHNIC INSTITUTE AND STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

INTERSTELLAR CHEMISTRY; INTERSTELLAR MEDIUMS; INTERSTELLAR MOLECULES; ISOTOPOLOGUES; QUARTIC FORCE FIELDS; REACTION SURFACES; REFERENCE DATA; ROVIBRATIONAL SPECTRUM; SECOND ORDERS; SPECTROSCOPIC CONSTANTS; STRETCHING MODES; VIBRATIONAL CONFIGURATION-INTERACTION; VIBRATIONAL PERTURBATION THEORY;

POSITIVE IONS; QUANTUM THEORY;

MOLECULAR VIBRATIONS;

EID: 84866885404     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp3073206     Document Type: Article

References (52)

1. Thaddeus, P.; Guélin, M.; Linke, R. A. Astrophys. J. 1981, 246, L41-L45
2. Jefferts, K. B.; Penzias, A. A.; Wilson, R. W.; Solomon, P. M. Astrophys. J. 1971, 168, L111-L113
3. Tercero, B.; Cernicharo, J.; Pardo, J. R.; Goicoechea, J. R. Astron. Astrophys. 2010, 517, A96
4. Fock, W.; McAllister, T. Astrophys. J. 1982, 257, L99-L101
5. Turner, B. E.; Amano, T.; Feldman, P. A. Astrophys. J. 1990, 349, 376-387
6. Böhmer, E.; Mikhaylichenko, K.; Wittig, C. J. Chem. Phys. 1993, 99, 6545-6552
7. Nickolaisen, S. L.; Cartland, H. E. J. Chem. Phys. 1993, 99, 1145-1158
8. Adriaens, D. A.; Goumans, T. P. M.; Catlow, C. R. A.; Brown, W. A. J. Phys. Chem. C 2010, 114, 1892-1900
9. Liu, J.; Van Devener, B.; Anderson, S. L. J. Chem. Phys. 2002, 117, 8292-8307
10. McCarthy, M. C.; Thaddeus, P. J. Chem. Phys. 2007, 127, 221104
11. McCarthy, M. C.; Thaddeus, P.; Wilke, J. J.; Schaefer, H. F., III. J. Chem. Phys. 2009, 130, 234304
12. Taylor, P. R.; Scarlett, M. Astrophys. J. 1985, 293, L49-L51
13. Nakanga, T.; Amano, T. Mol. Phys. 1987, 61, 313-323
14. Ohshima, Y.; Endo, Y. Chem. Phys. Lett. 1996, 256, 635-640
15. Gottlieb, C. A.; Apponi, A. J.; McCarthy, M. C.; Thaddeus, P.; Linnartz, H. J. Chem. Phys. 2000, 113, 1910-1915
16. Wheeler, S. E.; Yamaguchi, Y.; Schaefer, H. F. J. Chem. Phys. 2006, 124, 044322
17. Saebø, S.; Sanz, M. M.; Foster, S. C. Theor. Chem. Acc. 1997, 97, 271-276
18. Huang, X.; Lee, T. J. J. Chem. Phys. 2008, 129, 044312
19. Huang, X.; Lee, T. J. J. Chem. Phys. 2009, 131, 104301
20. Huang, X.; Taylor, P. R.; Lee, T. J. J. Phys. Chem. A 2011, 115, 5005-5016
21. Sears, T. J.; Fawzy, W. M.; Johnson, P. M. J. Chem. Phys. 1992, 97, 3996-4007
22. Petty, J. T.; Moore, C. B. J. Mol. Spectrosc. 1993, 161, 149-156
23. Fortenberry, R. C.; Huang, X.; Francisco, J. S.; Crawford, T. D.; Lee, T. J. J. Chem. Phys. 2011, 135, 134301
24. Amano, T.; Tanaka, K. J. Chem. Phys. 1985, 82, 1045-1046
25. Amano, T.; Tanaka, K. J. Chem. Phys. 1985, 83, 3721-3728
26. Fortenberry, R. C.; Huang, X.; Francisco, J. S.; Crawford, T. D.; Lee, T. J. J. Chem. Phys. 2012, 136, 234309
27. Douberly, G. E.; Ricks, A. M.; Ticknor, B. W.; Duncan, M. A. J. Phys. Chem. A 2008, 112, 950-959
28. Fortenberry, R. C.; Huang, X.; Francisco, J. S.; Crawford, T. D.; Lee, T. J. J. Chem. Phys. 2011, 135, 214303
29. Mladenović, M. J. Chem. Phys. 2012, 137, 014306
30. Fortenberry, R. C.; Crawford, T. D. J. Chem. Phys. 2011, 134, 154304
31. Raghavachari, K.; Trucks., G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479-483
32. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007-1023
33. Peterson, K. A.; Dunning, T. H. J. Chem. Phys. 1995, 102, 2032-2041
34. Dunning, T. H.; Peterson, K. A.; Wilson, A. K. J. Chem. Phys. 2001, 114, 9244
35. Martin, J. M. L.; Taylor, P. R. Chem. Phys. Lett. 1994, 225, 473
36. Scheiner, A. C.; Scuseria, G. E.; Rice, J. E.; Lee, T. J.; Schaefer, H. F., III. J. Chem. Phys. 1987, 87, 5361-5373
37. Scuseria, G. E. J. Chem. Phys. 1991, 94, 442-447
38. Rendell, A. P.; Lee, T. J.; Taylor, P. R. J. Chem. Phys. 1990, 92, 7050-7058
39. Martin, J. M. L.; Lee, T. J. Chem. Phys. Lett. 1992, 200, 502
40. Dateo, C. E.; Lee, T. J.; Schwenke, D. W. J. Chem. Phys. 1994, 101, 5853-5859
41. Lee, T. J.; Martin, J. M. L.; Taylor, P. R. J. Chem. Phys. 1995, 102, 254-261
42. INTDER 2005 is a general program written by W. D. Allen and co-workers, which performs vibrational analysis and higher-order nonlinear transformations, 2005.
43. Kendall, R. A.; Dunning, T. H.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796-6806
44. Martin, J. M. L.; Lee, T. J. Chem. Phys. Lett. 1996, 258, 136
45. Douglas, M.; Kroll, N. Ann. Phys. 1974, 82, 89
46. Werner, H.-J.; MOLPRO, version 2010.1, a package of ab initio programs, 2010, see http://www.molpro.net.
47. Gaw, J. F.; Willets, A.; Green, W. H.; Handy, N. C. SPECTROprogram, version 3.0, 1996.
48. Mills, I. M.. In Molecular Spectroscopy-Modern Research; Rao, K. N.; Mathews, C. W., Eds.; Academic Press: New York, 1972.
49. Watson, J. K. G.. In Vibrational Spectra and Structure; During, J. R., Ed.; Elsevier: Amsterdam, 1977.
50. Papousek, D.; Aliev, M. R. Molecular Vibration-Rotation Spectra; Elsevier: Amsterdam, 1982.
51. Carter, S.; Bowman, J. M.; Handy, N. C. Theor. Chem. Acc. 1998, 100, 191-198
52. Bowman, J. M.; Carter, S.; Huang, X. Int. Rev. Phys. Chem 2003, 22, 533-549