Time-dependent quantum simulations of FH2- photoelectron spectra on new ab initio potential energy surfaces for the anionic and the neutral species

Chemical Physics Letters

Volumn 280, Issue 5-6, 1997, Pages 430-438

  Hartke, Bernd ^a   Werner, Hans Joachim ^a  

^a UNIVERSITY OF STUTTGART   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0031565956     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(97)01209-8     Document Type: Article

References (36)

1. R.D. Levine, R.B. Bernstein, Molecular Reaction Dynamics and Chemical Reactivity, Oxford University Press, New York, 1987.
2. Stark K., Werner H.-J. J. Chem. Phys. 104:1996;6515.
3. Castillo J.F., Manolopoulos D.E., Stark K., Werner H.-J. J. Chem. Phys. 104:1996;6531.
4. Manolopoulos D.E. J. Chem. Soc., Faraday Trans. 93:1997;673.
5. Aoiz F.J., Bañares L., Martínez-Haya B., Castillo J.F., Manolopoulos D.E., Stark K., Werner H.-J. J. Phys. Chem. A. 101:1997;6403.
6. B. Hartke, K. Stark, H.-J. Werner, J.F. Castillo, D.E. Manolopoulos, L. Bañares, B. Martínez-Haya, F.J. Aoiz (in preparation).
7. Metz R.B., Bradforth S.E., Neumark D.M. Adv. Chem. Phys. 81:1992;1.
8. Weaver A., Metz R.B., Bradforth S.E., Neumark D.M. J. Chem. Phys. 93:1990;5352.
9. Weaver A., Neumark D.M. Faraday Discuss. Chem. Soc. 91:1991;5.
10. Bradforth S.E., Arnold D.W., Neumark D.M., Manolopoulos D.E. J. Chem. Phys. 99:1993;6345.
11. Manolopoulos D.E., Stark K., Werner H.-J., Arnold D.W., Bradforth S.E., Neumark D.M. Science. 262:1993;1852.
12. Russell C.L., Manolopoulos D.E. Chem. Phys. Lett. 256:1996;465.
13. Zhang J.Z.H., Miller W.H. J. Chem. Phys. 92:1990;1811.
14. Nichols J.A., Kendall R.A., Cole S.J., Simons J. J. Phys. Chem. 95:1991;1074.
15. B. Hartke, K. Stark, H.-J. Werner (in preparation).
16. Werner H.-J., Knowles P.J. J. Chem. Phys. 89:1988;5803.
17. Hampel C., Peterson K.A., Werner H.-J. Chem. Phys. Lett. 190:1992;1. and references therein.
18. K. Stark, Dissertation, University of Stuttgart, Stuttgart, 1996.
19. MOLPRO is a package of ab initio programs written by H.-J. Werner, P.J. Knowles, with contributions from R.D. Amos, A. Berning, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, C. Hampel, T. Leininger, R. Lindh, A.W. Lloyd, W. Meyer, M.E. Mura, A. Nicklass, P. Palmieri, K. Peterson, R. Pitzer, P. Pulay, G. Rauhut, M. Schütz, H. Stoll, A.J. Stone, T. Thorsteinsson.
20. Bačić Z., Light J.C. J. Chem. Phys. 85:1986;4594.
21. Bačić Z., Light J.C. J. Chem. Phys. 87:1987;4008.
22. Hamilton I.P., Light J.C. J. Chem. Phys. 84:1986;306.
23. Kosloff D., Kosloff R. J. Comput. Phys. 52:1983;35.
24. Kosloff R. J. Phys. Chem. 92:1988;2087.
25. Light J.C., Hamilton I.P., Lill J.V. J. Chem. Phys. 82:1985;1400.
26. Hamilton J.P., Light J.C. J. Chem. Phys. 84:1986;306.
27. Choi S.E., Light J.C. J. Chem. Phys. 90:1989;2593.
28. Bačić Z., Light J.C. Annu. Rev. Phys. Chem. 40:1989;469.
29. Hermann M.R., Fleck J.A. Jr. Phys. Rev. A. 38:1988;6000.
30. Fleck J.A. Jr., Morris J.R, Feit M.D. Appl. Phys. 10:1976;129.
31. Feit M.D., Fleck J.A. Jr., Steiger A. J. Comput. Phys. 47:1982;412.
32. Leforestier C., Bisseling R.H., Cerjan C., Feit M.D., Friesner R., Guldberg A., Hammerich A., Jolicard G., Karrlein W., Meyer H.-D., Lipkin N., Roncero O., Kosloff R. J. Comput. Phys. 94:1991;59.
33. Tal-Ezer H., Kosloff R. J. Chem. Phys. 81:1984;3722.
34. Knowles P.J., Stark K., Werner H.-J. Chem. Phys. Lett. 185:1991;555.
35. Bowman J.M., Mayrhofer R.C., Amatatsu Y. J. Chem. Phys. 101:1994;9469.
36. Wei H., Carrington T. Jr. J. Chem. Phys. 105:1996;141.