Theoretical study of XONO2 (X=Br, OBr, O2Br): implications for stratospheric bromine chemistry

Journal of Chemical Physics

Volumn 113, Issue 1, 2000, Pages 145-152

  Parthiban, Srinivasan ^a   Lee, Timothy J ^a  

^a NASA AMES RESEARCH CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ASSOCIATION REACTIONS; BROMINE COMPOUNDS; CHEMICAL BONDS; ELECTRON ENERGY LEVELS; FOURIER TRANSFORM INFRARED SPECTROSCOPY; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; OXIDATION; OZONIZATION; PHOTOLYSIS; PROBABILITY DENSITY FUNCTION; THERMODYNAMIC PROPERTIES;

BROMYL NITRATE; DIPOLE MOMENT; EQUILIBRIUM STRUCTURE; ISODESMIC REACTION; MOLECULAR ORBITAL CALCULATION;

ATMOSPHERIC CHEMISTRY;

EID: 0034229359     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481781     Document Type: Article

References (60)

1. S. C. Wofsy, M. B. McElroy, and Y. L. Yung, Geophys. Res. Lett. 2, 215 (1975).
2. Y. L. Yung, J. P. Pinto, R. T. Watson, and S. P. Sander, J. Atmos. Sci. 37, 339 (1980).
3. M. B. McElroy, R. J. Salawitch, S. C. Wofsy, and J. A. Logan, Nature (London) 321, 759 (1986).
4. WMO, Scientific Assessment of Ozone Depletion: 1994, World Meteorological Organization Global Ozone Research Project-Report No. 37, 1995.
5. M. Eisinger, A. Richter, A Ladstatter-Weibenmayer, and J. P. Burrows, J. Atmos. Chem. 26, 93 (1997).
6. J. B. Burkholder, A. R. Ravishankara, and S. Solomon, J. Geophys. Res. 100, 16793 (1995).
7. J. E. Spencer and F. S. Rowland, J. Phys. Chem. 82, 7 (1978).
8. B. Casper, P. Lambotte, R. Minkwitz, and H. Oberhammer, J. Phys. Chem. 97, 9992 (1993).
9. W. W. Wilson and K. O. Christe, Inorg. Chem. 26, 1573 (1987).
10. B. Deters, J. P. Burrows, and J. Orphal, J. Geophys. Res. 103, 3563 (1998).
11. J. J. Orlando and G. S. Tyndall, J. Phys. Chem. 100, 19398 (1996).
12. M. T. Rayez and M. Destriau, Chem. Phys. Lett. 206, 278 (1993).
13. M. Ehara, Y. Ohtsuka, and H. Nakatsuji, Chem. Phys. 226, 113 (1998).
14. S. P. Sander, G. W. Ray, and R. T. Watson, J. Phys. Chem. 85, 199 (1981).
15. F. Danis, F. Caralp, J. Masanet, and R. Lesclaux, Chem. Phys. Lett. 167, 450 (1990).
16. D. R. Hanson and A. R. Ravishankara, Geophys. Res. Lett. 22, 385 (1995).
17. D. J. Lary, M. P. Chipperfield, R. Toumi, and T. Lenton, J. Geophys. Res. 101, 1489 (1996).
18. L. K. Randeniya, P. F. Vohralik, I. C. Plumb, and K. R. Ryan, J. Geophys. Res. 102, 23543 (1997).
19. A. Allanic, R. Oppliger, and M. J. Rossi, J. Geophys. Res. 102, 23529 (1997).
20. C. J. Schack and K. O. Christe, Inorg. Chem. 13, 2378 (1974).
21. M. Schmeisser and L. Taglinger, Chem. Ber. 94, 1533 (1961).
22. S. Parthiban and T. J. Lee, J. Chem. Phys. 109, 525 (1998).
23. J. B. Burkholder and J. J. Orlando, Geophys. Res. Lett. 25, 3567 (1998).
24. J-B. Renard, M. Pirre, C. Robert, and D. Huguenin, J. Geophys. Res. 103, 25383 (1998).
25. R. R. Friedl, S. P. Sander, and Y. L. Yung, J. Phys. Chem. 96, 7490 (1992); Geophys. Res. Lett. 17, 517 (1990).
26. R. R. Friedl, S. P. Sander, and Y. L. Yung, J. Phys. Chem. 96, 7490 (1992); Geophys. Res. Lett. 17, 517 (1990).
27. S. Guha and J. S. Francisco, J. Phys. Chem. 101, 5347 (1997).
28. S. Guha and J. S. Francisco, J. Phys. Chem. 102, 2072 (1998).
29. GAUSSIAN 94, Revision D.I, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh, Pennsylvania, 1995.
30. P. J. Stephens, F. J. Devlin, C. F. Chablowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).
31. T. H. Dunning, J. Chem. Phys. 55, 716 (1971).
32. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
33. A. Schaefer, C. Huber, and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994).
34. J. Almlöf and P. R. Taylor, J. Chem. Phys. 86, 4070 (1987).
35. C. W. Bauschlicher, Chem. Phys. 211, 163 (1996).
36. MOLPRO 96 is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almlöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, and P. R. Taylor. The closed shell CCSD program is described by C. Hampel, K. Peterson, and H.-J. Werner, Chem. Phys. Lett. 190, 1 (1992).
37. A. P. Cox and J. M. Riveros, J. Chem. Phys. 42, 3106 (1965).
38. W. B. Dixon and E. B. Wilson, J. Chem. Phys. 35, 191 (1961).
39. T. J. Lee, Chem. Phys. Lett. 262, 559 (1996).
40. T. J. Lee, C. E. Dateo, and J. E. Rice, Mol. Phys. 96, 633 (1999).
41. M. E. Jacox, J. Phys. Chem. Ref. Data Monogr. No. 3 (1994).
42. J. C. Whitmer, J. Mol. Spectrosc. 68, 326 (1977).
43. A. A. Boyd, G. Marston, and R. P. Wayne, J. Phys. Chem. 100, 130 (1996).
44. S. Parthiban, T. J. Lee, S. Guha, and J. S. Francisco (in preparation).
45. D. E. Tevault, N. Walker, R. R. Smardzewski, and F. B. Fox, J. Phys. Chem. 25, 2733 (1978).
46. S. Parthiban and T. J. Lee (unpublished data).
47. T. J. Lee, S. Parthiban, and M. Head-Gordon, Spectrochim. Acta A 55, 561 (1999).
48. See the data contained at the NIST Web Book: http://webbook.nist.gov/
49. J. E. Del Bene, H. D. Mettee, M. J. Frisch, B. T. Luke, and J. A. Pople, J. Phys. Chem. 87, 3279 (1983).
50. T. J. Lee, J. Phys. Chem. 99, 1943 (1995).
51. T. J. Lee, J. Phys. Chem. 99, 15074 (1995).
52. T. J. Lee, C. W. Bauschlicher, and D. Jayatilaka, Theor. Chem. Acc. 97, 185 (1997).
53. T. J. Lee, J. Phys. Chem. 98, 3697 (1994).
54. T. J. Lee and J. E. Rice, J. Phys. Chem. 97, 6637 (1993).
55. T. J. Lee and J. S. Francisco, Chem. Phys. Lett. 251, 400 (1996).
56. T. J. Lee and A. P. Rendell, J. Phys. Chem. 97, 6999 (1993).
57. M. W. Chase, C. A. Davies, J. R. Downey, D. J. Frurip, R. A. McDonald, and A. N. Syverud, J. Phys. Chem. Ref. Data 14, 1 (1985).
58. M. Fielder, T. Gomer, and U. Platt, European Polar Stratospheric Ozone Workshop, Schliersee, Germany, 1990.
59. R. W. Sanders, S. Solomon, G. H. Mount, M. W. Bates, and A. L. Schmeltekopf, J. Geophys. Res. 92, 8339 (1987).
60. A. Wahner, J. Callies, H. P. Dorn, U. Platt, and C. Schiller, Geophys. Res. Lett. 17, 517 (1990).