First principles prediction of isotopic shifts in H2O

Journal of Chemical Physics

Volumn 118, Issue 15, 2003, Pages 6898-6904

  Schwenke, David W ^a  

^a NASA AMES RESEARCH CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC DENSITY OF STATES; GROUND STATE; ISOTOPES; KINETIC ENERGY; LEAST SQUARES APPROXIMATIONS; MOLECULAR VIBRATIONS; OPTIMIZATION; POLYNOMIALS; POTENTIAL ENERGY; WAVE EQUATIONS;

BORN-OPPENHEIMER APPROXIMATION; GROUND ELECTRONIC STATE; ISOTOPIC SHIFT; POTENTIAL ENERGY SURFACE; SELF-CONSISTENT FIELD WAVE FUNCTION;

WATER;

EID: 0038561143     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1561053     Document Type: Article

References (31)

1. O. L. Polyansky, P. Jensen, and J. Tennyson, J. Phys. Chem. 101, 7651 (1994).
2. N. F. Zobov, O. L. Polyansky, C. R. Le Sueur, and J. Tennyson, Chem. Phys. Lett. 260, 381 (1996).
3. H. Partidge and D. W. Schwenke, J. Phys. Chem. 106, 4618 (1997).
4. P. R. Bunker and R. E. Moss, Mol. Phys. 33, 417 (1977).
5. D. W. Schwenke, J. Phys. Chem. A 105, 2352 (2001).
6. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989)
7. R. A. Kendall, T. H. Dunning, and R. J. Harrison, ibid. 96, 6796 (1992)
8. D. E. Woon, K. A. Peterson, and T. H. Dunning (unpublished).
9. L. S. Rothman, J. Schroeder, A. McCann et al., J. Quant. Spectrosc. Radiat. Transf. 60, 665 (1998).
10. J.-M. Flaud, C. Camy-Peyret, A. Bykov, O. Naumenko, T. Petrova, A. Scherbakov, and L. Sinitsa, J. Mol. Spectrosc. 185, 211 (1997).
11. R. A. Toth, J. Mol. Spectrosc. 190, 379 (1998).
12. O. L. Polyansky, N. F. Zobov, Z. Viti, and J. Tennyson, J. Mol. Spectrosc. 189, 291 (1998).
13. J. Tennyson, N. F. Zobov, R. Williamson, O. L. Polyansky, and P. F. Bernath, J. Phys. Chem. Ref. Data 30, 735 (2001).
14. A. G. Császár, J. S. Kain, O. L. Polyansky, N. F. Zobov, and J. Tennyson, Chem. Phys. Lett. 293, 317 (1998).
15. Molpro is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almöf, R. D. Amos. A. Berning et al.
16. N. C. Handy, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys. 84, 4481 (1986).
17. V. Aquilanti and S. Cavalli, J. Chem. Phys. 85, 1355 (1986).
18. M. J. Bramley and T. Carrington, J. Chem. Phys. 99, 8519 (1993).
19. D. W. Schwenke, J. Chem. Phys. 100, 2867 (1996)
20. 100, 18884 (1996).
21. B. T. Sutcliffe and J. Tennyson, Int. J. Quantum Chem. 39, 183 (1991).
22. D. W. Schwenke (unpublished).
23. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
24. O. L. Polyansky, A. G. Császár, S. V. Shirin et al., Science 299, 539 (2003).
25. R. A. Toth, J. Mol. Spectrosc. 162, 41 (1993).
26. H. A. Fry, L. H. Jones, and J. E. Barefield, J. Mol. Spectrosc. 103, 41 (1984).
27. O. N. Ulenikov, V. N. Cherepanov, and A. B. Malikova, J. Mol. Spectrosc. 146, 97 (1991).
28. N. Papineau, J.-M. Flaud, and C. Camy-Peyret, J. Mol. Spectrosc. 87, 219 (1981).
29. G. Wilemski, J. Quant. Spectrosc. Radiat. Transf. 20, 291 (1978).
30. S. D. Cope, D. K. Russell, H. A. Fry, L. H. Jones, and J. E. Barefield, J. Mol. Spectrosc. 127, 464 (1988).
31. S. D. Cope, D. K. Russell, H. A. Fry, L. H. Jones, and J. E. Barefield, J. Mol. Spectrosc. 120, 311 (1986).