Calculation of the vibrational wave function of polyatomic molecules

Journal of Chemical Physics

Volumn 112, Issue 6, 2000, Pages 2655-2667

  Åstrand, Per Olof ^a   Ruud, Kenneth ^b   Taylor, Peter R ^b  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001574692     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.480840     Document Type: Article

References (86)

1. D. Sundholm, J. Gauss, and A. Schäfer, J. Chem. Phys. 105, 11051 (1996).
2. D. Sundholm and J. Gauss, Mol. Phys. 92, 1007 (1997).
3. P. Jensen, I. Paidarova, V. Spriko, and S. P. A. Sauer, Mol. Phys. 91, 319-332 (1997).
4. O. Bludský and P. Jensen, Mol. Phys. 91, 653 (1997).
5. G. Osmann, P. R. Bunker, P. Jensen, and W. P. Kraemer, Chem. Phys. 225, 33 (1997).
6. P.-Å, Malmqvist, R. Lindh, B. O. Roos, and S. Ross, Theor. Chim. Acta 73, 155 (1988).
7. S. Carter, N. Pinnavaia, and N. C. Handy, Chem. Phys. Lett. 240, 400 (1995).
8. S. Carter and N. C. Handy, J. Chem. Phys. 110, 8417 (1999).
9. H. Y. Mussa and J. Tennyson, J. Chem. Phys. 109, 10885 (1998).
10. O. L. Polyanski and J. Tennyson, J. Chem. Phys. 110, 5056 (1999).
11. L. L. Sprandel and C. W. Kern, Mol. Phys. 24, 1383 (1972).
12. H. H. Nielsen, Rev. Mod. Phys. 23, 90 (1951).
13. R. C. Herman and K. E. Shuler, J. Chem. Phys. 22, 481 (1954).
14. E. B. Wilson, Jr., J. C. Decius, and P. C. Cross, Molecular Vibrations (McGraw-Hill, New York, 1955).
15. D. R. Herschbach and V. W, Laurie, J. Chem. Phys. 37, 1668 (1962).
16. Y. Morino, K. Kuchitsu, and T. Oka, J. Chem. Phys. 36, 1108 (1962).
17. M. Toyama, T. Oka, and Y. Morino, J. Mol. Spectrosc. 13, 193 (1964).
18. Y. Morino, K. Kuchitsu, and S. Yamamoto, Spectrochim. Acta 24, 335 (1968).
19. A. D. Buckingham, J. Chem. Phys. 36, 3096 (1962).
20. A. D. Buckingham and J. E. Cordle, Mol. Phys. 28, 1037 (1974).
21. A. D. Buckingham and W. Urland, Chem. Rev. 75, 113 (1975)
22. A. R. Hoy, I. M. Mills, and G. Strey, Mol. Phys. 24, 1265 (1972).
23. N. J. D. Lucas, Mol. Phys. 23, 825 (1972).
24. C. W. Kern and R. L. Matcha, J. Chem. Phys. 49, 2081 (1968).
25. W. C. Ermler and C. W. Kern, J. Chem. Phys. 55, 4851 (1971).
26. B. J. Krohn, W. C. Ermler, and C. W. Kern, J. Chem. Phys. 60, 22 (1974).
27. W. C. Ermler and B. J. Krohn, J. Chem. Phys. 67, 1360 (1977).
28. B. J. Krohn and C. W. Kern, J. Chem. Phys. 69, 5310 (1978).
29. L. B. Harding and W. C. Ermler, J. Comput. Chem. 6, 13 (1985).
30. L. O. Hargiss and W. C. Ermler, J. Phys. Chem. 92, 300 (1988).
31. H. C. Hsieh and W. C. Ermler, J. Comput. Chem. 9, 95 (1988).
32. W. C. Ermler and H. C. Hsieh, in Advances in Molecular Electronic Structure Theory: Calculation und Characterization of Molecular Potential Energy Surfaces, edited by T. H. Dunning, Jr. (JAI, Greenwich, 1990).
33. J. M. Herbert and W. C. Ermler, Comput. Chem. Eng. 22, 169 (1998).
34. Q. Zhang, P. N. Day, and D. G. Truhlar, J. Chem. Phys. 98, 4948 (1988).
35. D. G. Truhlar and A. D. Isaacson, J. Chem. Phys. 94, 357 (1991).
36. J. Lounila, R. Wasser, and P. Diehl, Mol. Phys. 62, 19 (1987).
37. P. W. Fowler and W. T. Raynes, Mol. Phys. 43, 65 (1981).
38. P. W. Fowler and W. T. Raynes, Mol. Phys. 45, 667 (1982).
39. W. T. Raynes, Mol. Phys. 49, 443 (1983).
40. P. W. Fowler, Mol. Phys. 51, 1423 (1984).
41. W. T. Raynes et al., Mol. Phys. 64, 143 (1988).
42. D. M. Bishop and J. Pipin, J. Chem. Phys. 98, 522 (1993).
43. D. M. Bishop and S. M. Cybulski, J. Chem. Phys. 101, 2180 (1994).
44. G. D. Carney, L. L. Sprandel, and C. W. Kern, Adv. Chem. Phys. 37, 305 (1978).
45. R. J. Whitehead and N. C. Handy, J. Mol. Spectrosc. 55, 356 (1975).
46. G. J. Sexton and N. C. Handy, Mol. Phys. 51, 1321 (1984).
47. N. C. Handy, Int. Rev. Phys. Chem. 8, 275 (1988).
48. Z. Baĉić and J. C. Light, Annu. Rev. Phys. Chem. 40, 469 (1989).
49. S. E. Choi and J. C. Light, J. Chem. Phys. 97, 7031 (1992).
50. J. M. L. Martin, T. J. Lee, P. R. Taylor, and J.-P. Francois, J. Chem. Phys. 103, 2589 (1995).
51. A. J. Russel and M. A. Spackman, Mol. Phys. 84, 1239 (1995).
52. J. Vaara, J. Lounila, K. Ruud, and T. Helgaker, J. Chem. Phys. 109, 8388 (1998).
53. P. E. Maslen et al., J. Chem. Phys. 95, 7409 (1991).
54. G. Klatt et al., J. Mol. Spectrosc. 176, 64 (1996).
55. B. J. Persson, P. R. Taylor, and J. M. L. Martin, J. Phys. Chem. A 102, 2483 (1998).
56. P.-O. Åstrand, G. Karlström, A. Engdahl, and B. Nelander, J. Chem. Phys. 102, 3534 (1995).
57. P.-O. Åstrand, K. Ruud, and D. Sundholm, Theor. Chem. Acc. (in press).
58. P.-O. Åstrand and K. V. Mikkelsen, J. Chem. Phys. 104, 648 (1996).
59. K. Rund, P.-O. Åstrand, T. Helgaker, and K. V. Mikkelsen, J. Mol. Struct.: THEOCHEM 388, 231 (1996).
60. P.-O. Åstrand, K. Ruud, K. V. Mikkelsen, and T. Helgaker, Chem. Phys. 271, 163 (1997).
61. P.-O. Åstrand, K. Ruud, K. V. Mikkelsen, and T. Helgaker, J. Chem. Phys. 110, 9463 (1999).
62. D. G. Truhlar, B. C. Garrett, and S. J. Klippenstein, J. Phys. Chem. 100, 12771 (1996).
63. V. H. Smith, Jr. et al., J. Chem. Phys. 67, 3676 (1977).
64. K. Ruud, P.-O. Åstrand, and P. R. Taylor, J. Chem. Phys. 112, 2668 (2000), following paper.
65. P.-O. Widmark, P.-Å. Malmqvist, and B. O. Roos, Theor. Chim. Acta 77, 291 (1990).
66. B. O. Roos, Adv. Chem. Phys. 69, 399 (1987).
67. K. Ruud, T. Helgaker, and P. Jøgensen, J. Chem. Phys. 107, 10599 (1997).
68. J. Olsen, B. O. Roos, P. Jørgensen, and H. J. Aa. Jensen, J. Chem. Phys. 89, 2185 (1988).
69. P.-Å. Malmqvist, A. Rendell, and B. O. Roos, J. Phys. Chem. 94, 5477 (1990).
70. T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, J. Olsen, K Ruud, H. Ågren, T. Andersen, K. L. Bak, V. Bakken, O. Christiansen, P. Dahle, E. K. Dalskov, T. Enevoldsen, B. Fernandez, H. Heiberg, H. Hettema, D. Jonsson, S. Kirpekar, R. Kobayashi, H. Koch, K. V. Mikkelsen, P. Norman, M. J. Packer, T. Saue, P. R. Taylor, and O. Vahtras. DALTON, release 1.0. an ab initio electronic structure program, 1997.
71. T. U. Helgaker, J. Almlöf, H. J. Aa. Jensen, and P. Jørgensen, J. Chem. Phys. 84, 6266 (1986).
72. V. Bakken and T. Helgaker (unpublished).
73. R. Lindh, A. Bernhardsson, G. Karlström, and P.-Å. Malmqvist, Chem. Phys. 251, 141 (1996).
74. R. L. Cook, F. C. De Lucia, and P. Helminger, J. Mol. Spectrosc. 53, 62 (1974).
75. R. L. Cook, F. C. De Lucia, and P. Helminger, J. Mol. Struct.: THEOCHEM 28, 237 (1975).
76. O. L. Polyanski, P. Jensen, and J. Tennyson. J. Chem. Phys. 101, 7651 (1994).
77. J. M. L. Martin, J.-P. Francois, and R. Gijbels, J. Chem. Phys. 96, 7633 (1992).
78. T. Helgaker, J. Gauss, P. Jørgensen, and J. Olsen, J. Chem. Phys. 106, 6430 (1997).
79. P.-O. Åstrand, J. Chem. Phys. 108, 2528 (1998).
80. J.-M. Flaud et al., J. Mol. Spectrosc. 167, 383 (1994).
81. J. E. Del Bene, S. R. Gwaltney, and R. J. Bartlett, J. Phys. Chem. A 102, 5124 (1998).
82. J. M. L. Martin, T. J. Lee, and P. R. Taylor, J. Chem. Phys. 108, 676 (1998).
83. R. D. Brown, P. D. Godfrey, and B. Kleibömer. J. Mol. Spectrosc. 124, 34 (1987).
84. S. Samdal, J. Mol. Struct.: THEOCHEM 440, 165 (1998).
85. K. Takagi and T. Oka, J. Phys. Soc. Jpn. 18, 1174 (1963).
86. P. Jensen and P. R. Bunker, J. Mol. Spectrosc. 94, 114 (1982).