The ab initio potential energy surface and spectroscopic constants of HOCl

Chemical Physics Letters

Volumn 283, Issue 3-4, 1998, Pages 139-146

  Koput, Jacek ^a   Peterson, Kirk A ^b  

^a ADAM MICKIEWICZ UNIVERSITY   (Poland)

^b WASHINGTON STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0032488686     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(97)01348-1     Document Type: Article

References (27)

1. C.M. Deeley, I.M. Mills, J. Mol. Spectrosc. 114 (1985) 368 and references therein.
2. Lafferty W.J., Olson W.B. J. Mol. Spectrosc. 120:1986;359.
3. Deeley C.M. J. Mol. Spectrosc. 122:1987;481.
4. Carlotti M., Di Lonardo G., Fusina L., Trombetti A., Carli B. J. Mol. Spectrosc. 141:1990;29.
5. Cavazza F., Di Lonardo G., Escribano R., Fusina L., Gomez P.C., Ortigoso J. J. Mol. Spectrosc. 159:1993;395.
6. Junttila M.L., Lafferty W.J., Burkholder J.B. J. Mol. Spectrosc. 164:1994;583.
7. Azzolini C., Cavazza F., Crovetti G., Di Lonardo G., Frulla R., Escribano R., Fusina L. J. Mol. Spectrosc. 168:1994;494.
8. Halonen L., Ha T.-K. J. Chem. Phys. 88:1988;3775.
9. Escribano R.M., Di Lonardo G., Fusina L. Chem. Phys. Lett. 259:1996;614.
10. Peterson K.A. Spectrochim. Acta. A 53:1997;1051.
11. Čižek J. J. Chem. Phys. 45:1966;4256.
12. Purvis G.D. III, Bartlett R.J. J. Chem. Phys. 76:1982;1910.
13. Raghavachari K., Trucks G.W., Pople J.A., Head-Gordon M. Chem. Phys. Lett. 157:1989;479.
14. Scuseria G.E., Lee T.J. J. Chem. Phys. 93:1990;5851.
15. T.J. Lee, G.E. Scuseria, in: Ed. S.R. Langhoff, Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy (Kluwer Academic Publ., Dordrecht, The Netherlands, 1995).
16. Dunning T.H. Jr. J. Chem. Phys. 90:1989;1007.
17. Woon D.E., Dunning T.H. Jr. J. Chem. Phys. 98:1993;1358.
18. Woon D.E., Dunning T.H. Jr. J. Chem. Phys. 103:1995;4572.
19. K.A. Peterson, T.H. Dunning, Jr., manuscript to be published.
20. MOLPRO-96 is a package of ab initio programs written by H.-J. Werner, P.J. Knowles, with contributions from J. Almlöf, R.D. Amos, M.J.O. Deegan, S.T. Elbert, C. Hampel, W. Meyer, K.A. Peterson, R. Pitzer, A.J. Stone, P.R. Taylor, R. Lindh, M.E. Mura, T. Thorsteinsson.
21. Carter S., Handy N.C. Mol. Phys. 57:1986;175.
22. Carter S., Handy N.C. Comp. Phys. Rep. 5:1986;117.
23. Handy N.C. Mol. Phys. 61:1987;207.
24. D. Papoušek, M.R. Aliev, Molecular Vibrational Rotational Spectra, Academia, Prague, 1982.
25. J.F. Gaw, A. Willetts, W.H. Green, N.C. Handy, in: Ed. J.M. Bowman, Advances in Molecular Vibrations and Collision Dynamics (JAI Press, Greenwich, CT, 1990).
26. Feller D. J. Chem. Phys. 96:1992;6104.
27. Hoy A.R., Mills I.M., Strey G. Mol. Phys. 24:1972;1265.