Accurate vibrational frequencies and the barrier height for hydrogen transfer in HOO-

Journal of Molecular Spectroscopy

Volumn 181, Issue 2, 1997, Pages 452-454

  Botschwina, Peter ^a   Horn, Matthias ^a  

^a UNIVERSITY OF GÖTTINGEN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0010074617     PISSN: 00222852     EISSN: None     Source Type: Journal    
DOI: 10.1006/jmsp.1996.7184     Document Type: Article

References (11)

1. M. Horn, S. Seeger, R. Oswald, and P. Botschwina, Z. Phys. D 36, 293-299 (1996).
2. W.-T. Chan and I. P. Hamilton, J. Chem. Phys. 105, 5907-5914 (1996).
3. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479-490 (1989).
4. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 96, 6796-6806 (1992).
5. J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968-5975 (1987).
6. M. J. O. Deegan and P. J. Knowles, Chem. Phys. Lett. 227, 321-326 (1994).
7. MOLPRO96 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, P. R. Taylor, and R. Lindh.
8. K. P. Huber and G. Herzberg, "Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules," Van Nostrand, Princeton, 1979.
9. P. Botschwina, S. Seeger, M. Mladenović, B. Schulz, M. Horn, S. Schmatz, J. Flügge, and R. Oswald, Int. Rev. Phys. Chem. 14, 169-204 (1995).
10. M. Horn, S. Schmatz, M. Mladenović, and P. Botschwina, in preparation.
11. C. Eckart, Phys. Rev. 47, 552-558 (1935).