Beyond the potential energy surface: Ab initio corrections to the born-oppenheimer approximation for H2O

Journal of Physical Chemistry A

Volumn 105, Issue 11, 2001, Pages 2352-2360

  Schwenke, David W ^a  

^a NASA AMES RESEARCH CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BORN-OPPENHEIMER (BO) APPROXIMATION;

APPROXIMATION THEORY; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; HAMILTONIANS; KINETIC ENERGY; POTENTIAL ENERGY; WATER;

MOLECULAR PHYSICS;

EID: 0035932707     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0032513     Document Type: Article

References (21)

1. Bunker, P. R.; Moss, R. E. Mol. Phys. 1977, 33, 417.
2. Monkhorst, H. J. Phys. Rev. A 1987, 36, 1544.
3. Schwenke, D. W. J. Chem. Phys., in press.
4. Wolniewicz, L. J. Chem. Phys. 1983, 78, 6173.
5. Bardo, R. D.; Wolfsberg, M. J. Chem. Phys. 1978, 68, 2686.
6. Handy, N. C.; Yamaguchi, Y.; Schaefer, H. F. J. Chem. Phys. 1986, 84, 4481.
7. Zobov, N. F.; Polyansky, O. L.; Le Sueur, C. R.; Tennyson, J. Chem. Phys. Lett. 1996, 260, 381.
8. Kutzelnigg, W. Mol. Phys. 1997, 90, 909.
9. Bunker, P. R.; Moss, R. E. J. Mol. Spectrosc. 1980, 80, 217.
10. Sutcliffe, B. T.; Tennyson, J. Int. J. Quantum Chem. 1991, 39, 183.
11. Schwenke, D. W. J. Phys. Chem. 1996, 100, 2867 and 18884.
12. Flygare, W. H.; Benson, R. C. Mol. Phys. 1971, 20, 225.
13. Gordy, W.; Cook, R. L. Microwave Molecular Spectra; Interscience: New York, 1970.
14. MOLPRO is a package of ab initio programs written by Werner, H.-J.; Knowles, P. J. with contributions from Almlöf, J.; Amos, R. D.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Elbert, S. T.; Hampel, C.; Lindh, R.; Lloyd, A. W.; Meyer, W.; Nicklass, A.; Peterson, K.; Pitzer, R.; Stone, A. J.; Taylor, P. R.; Mura, M. E.; Pulay, P.; Schiitz, M.; Stoll, H.; Thorsteinsson, T.
15. Press, W. H.; Teukolsky, S. A.; Vetterling, W. T.; Flannery, B. P. Numerical Recipes; Cambridge University Press: Cambridge, 1986.
16. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007;
17. Kendall, R. A.; Dunning, T. H.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
18. Woon, D. E.; K. Peterson, A.; Dunning, T. H. Unpublished data.
19. Schwartz, C.; Le Roy, R. J. J. Mol. Spectrosc. 1987, 121, 420.
20. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry; MacMillan Publishing Co., Inc.: New York, 1982.
21. Partridge, H.; Schwenke, D. W. J. Chem. Phys. 1997, 106, 4618.