Accurate ab initio near-equilibrium potential energy and dipole moment functions of the ground electronic state of ozone

Journal of Chemical Physics

Volumn 112, Issue 19, 2000, Pages 8378-8386

  Xie, Daiqian ^a,d   Guo, Hua ^a   Peterson, Kirk A ^b,c  

^a UNIVERSITY OF NEW MEXICO   (United States)

^b WASHINGTON STATE UNIVERSITY   (United States)

^c PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^d SICHUAN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001323709     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481442     Document Type: Article

References (68)

1. B. J. Finlayson-Pitts and J. N. Pitts, Atmospheric Chemistry (Wiley, New York, 1986).
2. J. I. Steinfeld, S. M. Alder-Golden, and J. W. Gallagher, J. Phys. Chem. Ref. Data 16, 911 (1987).
3. J. M. Flaud, C. Camy-Peyret, C. P. Rinsland, M. A. H. Smith, and V. Malthy-Devi, Atlas of Ozone Line Parameters from Microwave to Medium Infrared (Academic, New York, 1990).
4. J. M. Flaud and R. Bacis, Spectrochim. Acta A 54, 3 (1998).
5. R. Bacis, A. J. Bouvier, and J. M. Flaud, Spectrochim. Acta A 54, 17 (1998).
6. P. J. Hay, R. T. Pack, R. B. Walker, and E. J. Heller, J. Phys. Chem. 86, 862 (1982).
7. M. G. Sheppard and R. B. Walker, J. Chem. Phys. 78, 7191 (1983).
8. D. Chasman, D. J. Tannor, and D. G. Imre, J. Chem. Phys. 89, 6667 (1988).
9. M. Braunstein and R. T. Pack, J. Chem. Phys. 96, 6378 (1992).
10. A. Banichivich, S. D. Peyerimhoff, J. A. Beswick, and O. Atabek, J. Chem. Phys. 96, 6580 (1992).
11. C. Letorestier, F. LeQuere, K. Yamashita, and K. Morokuma, J. Chem. Phys. 101, 3806 (1994).
12. N. Balakrishnan and G. D. Billing, J. Chem. Phys. 101, 2968 (1994).
13. C. Woywod, M. Stengle, W. Domcke, H. Flöthmann, and R. Schinke, J. Chem. Phys. 107, 7282 (1997).
14. H. Flöthmann, C. Beck, R. Schinke, C. Woywod, and W. Domcke, J. Chem. Phys. 107, 7296 (1997).
15. T. Tanaka and Y. Morino, J. Mol. Spectrosc. 33, 538 (1970).
16. P. R. Bunker, Molecular Symmetry and Spectroscopy (Academic, New York, 1979).
17. Obtained from the JANAF reference, M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud, J. Phys. Chem. Ref. Data Suppl. 14, 1 (1985); K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules (Van Nostrand, Princeton, 1979), and Ref. 18.
18. Obtained from the JANAF reference, M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud, J. Phys. Chem. Ref. Data Suppl. 14, 1 (1985); K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules (Van Nostrand, Princeton, 1979), and Ref. 18.
19. A. Barbe, C. Secroun, and P. Jouve, J. Mol. Spectrosc. 49, 171 (1974).
20. J. N. Murrell, K. Sobie, and A. J. C. Varandas, Mol. Phys. 32, 1359 (1976).
21. S. Carter, I. M. Mills, J. N. Murrell, and A. J. C. Varandas, Mol. Phys. 45, 1053 (1982).
22. G. Yan, H. Xian, and D. Xie, Mol. Phys. 93, 867 (1998).
23. V. G. Tyuterev, S. Tashkun, P. Jansen, A. Barbe, and T. Cours, J. Mol. Spectrosc. 198, 57 (1999).
24. B.-Y. Chang, C.-Y. Kung, C. Kittrell, C.-W. Hsiao, B. R. Johnson, S. G. Glogover, and J. L. Kinsey, J. Chem. Phys. 101, 1914 (1994).
25. T. J. Lee, Chem. Phys. Lett. 169, 529 (1990).
26. S. S. Xantheas, G. J. Atchity, S. T. Elbert, and K. Ruedenberg, J. Chem. Phys. 94, 8054 (1991).
27. G. J. Atchity and K. Ruedenberg, Theor. Chem. Acc. 96, 176 (1997).
28. T. Müller, S. S. Xantheas, H. Dachsel, R. I. Harrison, J. Nieplocha, R. Shepard, G. S. Kedziora, and H. Lischka, Chem. Phys. Lett. 293, 72 (1998).
29. K. A. Peterson, R. C. Mayrhofer, E. L. Sibert, and R. C. Woods, J. Chem. Phys. 94, 414 (1991).
30. K. Yamashita, K. Morokuma, F. LeQuere, and C. Leforestier, Chem. Phys. Lett. 191, 515 (1992).
31. A. Banichivich, S. D. Peyerimhoff, and F. Grein. Chem. Phys. 178, 155 (1993).
32. J. F. Stanton, W. N. Lipscomb, D. H. Magers, and R. J. Bartlett, J. Chem. Phys. 90, 1077 (1989).
33. D. H. Magers, W. N. Lipscomb, R. J. Bartlett, and H. F. Stanton, J. Chem. Phys. 91, 1945 (1989).
34. T. J. Lee and G. E. Scuseria, J. Chem. Phys. 93, 489 (1990).
35. P. Borowski, K. Andersson, P.-A. Malmqvist, and B. O. Roos, J. Chem. Phys. 97, 5568 (1992).
36. M. L. Leininger and H. F. Schaefer, J. Chem. Phys. 107, 9059 (1997).
37. J. Watts and R. J. Bartlett, J. Chem. Phys. 108, 2511 (1998).
38. X. Li and J. Paldus, J. Chem. Phys. 110, 2844 (1999).
39. J. N. Murrell, S. Carter, S. C. Farantos, P. Huxley, and A. J. C Varandas, Molecular Potential Energy Functions (Wiley, Chichester, 1984).
40. O. Atabek, S. Miret-Artes, and M. Jacon, J. Chem. Phys. 83, 1769 (1985).
41. S. M. Adler-Golden, S. R. Langhoff, C. W. Bauschlicher, and G. D. Carney, J. Chem. Phys. 83, 255 (1985).
42. A. Barbe, J. J. Plateaux, V. G. Tyuterev, and S. Mikailenko, J. Quant. Spectrosc. Radiat. Transf. 59, 185 (1998).
43. D. W. Arnold, C. Xu, E. H. Kim, and D. M. Neumark, J. Chem. Phys. 101, 912 (1994).
44. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
45. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
46. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988).
47. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988).
48. S. R. Langhoff and E. R. Davidson, Int. J. Quantum Chem. 8, 61 (1974).
49. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles with contributions from J. Almlöf, A. Berning, D. L. Cooper. M. J. O. Deegan, A. J. Dobbyn, F. Eckert, S. T. Elbert, C. Hampel, R. Lindh, A. W. Lloyd, W. Meyer, M. E. Mura, A. Nicklass, K. A. Peterson, R. M. Pitzer, P. Pulay, M. Schütz, H. Stoll, A. J. Stone, P. R. Taylor, and T. Thorsteinsson.
50. P. Jensen and W. P. Kraemer, J. Mol. Spectrosc. 129, 216 (1988).
51. C. Eckart, Phys. Rev. 47, 552 (1935).
52. C. R. LeSueur, S. Miller, J. Tennyson, and B. T. Sutcliffe, Mol. Phys. 76, 1147 (1992).
53. G. D. Camey, L. L. Sprandel, and C. W. Kern, Adv. Chem. Phys. 37, 305 (1978).
54. B. R. Johnson and W. P. Reinhardt, J. Chem. Phys. 85, 4538 (1986).
55. Z. Bacic, D. Watt, and J. C. Light, J. Chem. Phys. 89, 947 (1988).
56. J. C. Light, I. P. Hamilton, and J. V. Lill, J. Chem. Phys. 82, 1400 (1985).
57. G. C. Corey and D. Lemoine, J. Chem. Phys. 97, 4115 (1992).
58. J. Echave and D. C. Clary, Chem. Phys. Lett. 190, 225 (1992).
59. D. T. Colbert and W. H. Miller, J. Chem. Phys. 96, 1982 (1992).
60. C. Lancos, J. Res. Natl. Bur. Stand. 45, 255 (1950).
61. R. Chen and H. Guo, J. Chem. Phys. 111, 9944 (1999).
62. I. M. Mills in Molecular Spectroscopy: Modern Research, edited by K. N. Rao and C. W. Mathews (Academic, New York, 1972).
63. J. M. Bowman and B. Gazdy, J. Chem. Phys. 94, 816 (1990).
64. R. Kato, J. Chem. Phys. 47, 1901 (1967).
65. J.-C. Depannemaecher and J. Bellet, J. Mol. Spectrosc. 66, 106 (1977).
66. H. M. Pickett, E. A. Cohen, and J. S. Margolis, J. Mol. Spectrosc. 110, 186 (1985).
67. S. Bouazza, S. Mikhailenko, A. Barbe, L. Regalia, V. G. Tyuterev, and J. J. Plateaux, J. Mol. Spectrosc. 174, 510 (1995).
68. S. Bouazza, A. Barbe, and J. J. Plateaux, J. Mol. Spectrosc. 171, 86 (1995).