Mean-field molecular dynamics with surface hopping

Journal of Chemical Physics

Volumn 107, Issue 3, 1997, Pages 825-834

  Prezhdo, Oleg V ^a   Rossky, Peter J ^a  

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0347855782     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474382     Document Type: Article

References (43)

1. P. Ehrenfest, Z. Phys. 45, 455 (1927).
2. P. A. M. Dirac, Proc. Cambridge Philos. Soc. 26, 376 (1930).
3. N. F. Mott, Proc. Cambridge Philos. Soc. 27, 553 (1931).
4. M. H. Mittelman, Phys. Rev. 122, 449 (1961).
5. J. B. Delos, W. R. Thorson, and S. K. Knudson, Phys. Rev. A 6, 709 (1972).
6. J. B. Delos and W. R. Thorson, Phys. Rev. A 6, 720 (1972).
7. D. V. Shalashilin, A. V. Michtchenko, and F. Lara, Chem. Phys. Lett. 207, 250 (1993).
8. G. D. Billing, Int. Rev. Phys. Chem. 13, 309 (1994).
9. A. D. McLachlan, R. D. Gregory, and M. A. Ball, Mol. Phys. 7, 119 (1963-64).
10. G. Stock, J. Chem. Phys. 103, 2888 (1995).
11. D. Antoniou and S. D. Schwartz, J. Chem. Phys. 104, 3526 (1996).
12. G. Wahnstrom, B. Carmeli, and H. Metiu, J. Chem. Phys. 88, 2478 (1988).
13. A. D. McLachlan, Mol. Phys. 8, 39 (1964).
14. E. J. Heller, J. Chem. Phys. 64, 63 (1976).
15. D. J. Diestler, J. Chem. Phys. 78, 2240 (1983).
16. S. Mukamel, Y. J. Yan, and J. Grad, in Stochasticity and Intramolecular Redistribution of Energy, edited by R. Lefebvre and S. Mukamel (D. Reidel, Dordrecht, Holland, 1987), pp. 109-121.
17. R. Kosloff and A. D. Hammerich, Faraday Discuss. Chem. Soc. 91, 239 (1991).
18. O. V. Prezhdo and V. V. Kisil, Phys. Rev. A (to be published).
19. I. V. Aleksandrov, Z. Naturforsch. 36A, 902 (1981).
20. W. Boucher and J. Traschen, Phys. Rev. D 37, 3522 (1988).
21. A. Anderson, Phys. Rev. Lett. 74, 621 (1995).
22. J. C. Tully and R. K. Preston, J. Chem. Phys. 55, 562 (1971).
23. J. C. Tully, in Dymanics of Molecular Collisions, edited by W. H. Miller (Plenum, New York, 1976), p. 217.
24. J. C. Tully, J. Chem. Phys. 93, 1061 (1990).
25. B. Space and D. F. Coker, J. Chem. Phys. 94, 1976 (1991).
26. B. Space and D. F. Coker, J. Chem. Phys. 96, 652 (1992).
27. D. F. Coker, in Computer Simulations in Chemical Physics, edited by M. P. Allen and D. J. Tildesley (Kluwer, Netherlands, 1993), pp. 315-377.
28. S. Hammes-Schiffer and J. C. Tully, J. Chem. Phys. 101, 4657 (1994).
29. S. Hammes-Schiffer and J. C. Tully, J. Phys. Chem. 99, 5793 (1995).
30. E. Neria and A. Nitzan, J. Chem. Phys. 99, 1109 (1993).
31. F. A. Webster, P. J. Rossky, and R. A. Friesner, Comp. Phys. Commun. 63, 494 (1991).
32. P. Pechukas, Phys. Rev. 181, 174 (1969).
33. F. A. Webster, E. T. Wang, P. J. Rossky, and R. A. Friesner, J. Chem. Phys. 100, 4835 (1994).
34. B. J. Schwartz, E. R. Bittner, O. V. Prezhdo, and P. J. Rossky, J. Chem. Phys. 104, 5942 (1996).
35. D. F. Coker and L. Xiao, J. Chem. Phys. 102, 496 (1995).
36. S. T. Epstein, in Force Concept in Chemistry (Van Nostrand Reinhold, New York, 1981), pp. 1-38.
37. i|Ψ〉]}.
38. M. F. Herman and E. Kluk, Chem. Phys. 91, 27 (1984).
39. M. F. Herman, J. Chem. Phys. 87, 4779 (1987).
40. The change of sign of the velocity was inadvertently omitted in the original description of the fewest switches algorithm (Ref. 24) and was reintroduced later in Ref. 28. Classical momentum along the direction of the nonadiabatic coupling vector is insufficient to overcome the potential barrier associated with the electronic transition, and, therefore, the particle is reflected.
41. E. E. Nikitin, Theory of Elementary Atomic and Molecular Processes in Gases (Clarendon, Oxford, 1974).
42. O. V. Prezhdo and P. J. Rossky, J. Phys. Chem. 100, 17094 (1996).
43. B. J. Schwartz and P. J. Rossky, J. Chem. Phys. 101, 6902 (1994).