Nonadiabatic surface hopping Herman-Kluk semiclassical initial value representation method revisited: Applications to Tully's three model systems

Journal of Chemical Physics

Volumn 123, Issue 14, 2005, Pages

  Wu, Yinghua ^a   Herman, Michael F ^a  

^a TULANE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

INITIAL VALUE REPRESENTATION (IVR); QUANTUM DYNAMICS; SURFACE HOPPING;

COMPUTER SIMULATION; MATHEMATICAL MODELS; PROBABILITY; PROBLEM SOLVING; QUANTUM THEORY; SURFACE STRUCTURE;

INITIAL VALUE PROBLEMS;

EID: 26944450491     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2049251     Document Type: Article

References (54)

1. W. H. Miller, J. Phys. Chem. A 105, 2942 (2001), and references therein.
2. M. A. Sepulveda and F. Grossmann, Adv. Chem. Phys. 96, 191 (1996), and references therein.
3. Y. Zhao and N. Makri, Chem. Phys. 280, 135 (2002).
4. D. J. Tannor and S. Garashchuk, Annu. Rev. Phys. Chem. 51, 553 (2000).
5. V. Guallar, V. S. Batista, and W. H. Miller, J. Chem. Phys. 113, 9510 (2000).
6. E. J. Heller, Chem. Phys. Lett. 34, 321 (1975).
7. W. H. Miller, J. Chem. Phys. 95, 9428 (1991).
8. Y. Elran and K. G. Kay, J. Chem. Phys. 110, 8912 (1999).
9. D. E. Skinner and W. H. Miller, Chem. Phys. Lett. 300, 20 (1999).
10. G. Campolieti and P. Brumer, Phys. Rev. A 50, 997 (1994).
11. V. S. Batista and P. Brumer, J. Phys. Chem. A 105, 2591 (2001).
12. E. J. Heller, J. Chem. Phys. 75, 2923 (1981).
13. A. R. Walton and D. E. Manolopoulos, Mol. Phys. 87, 961 (1996).
14. H. Nakamura, in Nonadiabatic Transitions: Concepts, Basic Theories, and Applications (World Scientific, Singapore, 2002).
15. A. Kondorskiy and H. Nakamura, J. Chem. Phys. 120, 8937 (2004).
16. G. Yang and M. F. Herman, J. Phys. Chem. B 105, 6562 (2001).
17. M. F. Herman, J. Chem. Phys. 76, 2949 (1982).
18. M. F. Herman, J. Chem. Phys. 103, 8081 (1995).
19. R. K. Preston and J. C. Tully, J. Chem. Phys. 54, 4297 (1971).
20. J. C. Tully, J. Chem. Phys. 93, 1061 (1990).
21. S. Hammes-Schiffer and J. C. Tully, J. Chem. Phys. 101, 4657 (1994).
22. F. J. Webster, E. T. Tang, P. J. Rossky, and R. A. Friesner, J. Chem. Phys. 100, 4835 (1994).
23. F. Webster, P. J. Rossky, and R. A. Friesner, Comput. Phys. Commun. 63, 494 (1991).
24. P. Pechukas, Phys. Rev. 181, 166 (1969).
25. J. C. Tully and R. K. Preston, J. Chem. Phys. 55, 562 (1971).
26. J. C. Tully, Dynamics on Molecular Collisions, Part B, edited by, W. H. Miller, (Plenum, New York, 1976), p. 217.
27. O. V. Prezhdo and P. J. Rossky, J. Chem. Phys. 107, 825 (1997).
28. K. F. Wong and P. J. Rossky, Russ. J. Math. Phys. 105, 2546 (2001).
29. P. J. Kuntz, J. Chem. Phys. 95, 141 (1991).
30. D. F. Coker, in Computer Simulation in Chemical Physics, NATO Advanced Studies Institute, Series C: Mathematical and Physical Sciences, edited by, M. P. Allen, and, D. J. Tildesley, (Kluwer, Dordrecht, 1993), Vol. 413, pp. 315-377.
31. Y. L. Volovuey, M. D. Hack, D. G. Truhlar, and D. L. Thompson, J. Phys. Chem. A 103, 6225 (1999).
32. N. C. Blais and D. G. Truhlar, J. Chem. Phys. 79, 1334 (1983).
33. N. C. Blais, D. G. Truhlar, and C. A. Mead, J. Chem. Phys. 89, 6204 (1988).
34. H. D. Meyer and W. H. Miller, J. Chem. Phys. 70, 3214 (1979).
35. X. Sun and W. H. Miller, J. Chem. Phys. 106, 6346 (1997).
36. X. Sun, H. B. Wang, and W. H. Miller, J. Chem. Phys. 109, 7064 (1998).
37. J. Burant and V. S. Batista, J. Chem. Phys. 116, 2748 (2002).
38. M. F. Herman, J. Chem. Phys. 87, 4779 (1987).
39. M. F. Herman, J. Chem. Phys. 81, 754 (1984).
40. M. F. Herman, J. Chem. Phys. 81, 764 (1984).
41. M. F. Herman, J. Chem. Phys. 82, 8666 (1985).
42. M. F. Herman and E. Kluk, Chem. Phys. 91, 27 (1984).
43. E. Kluk, M. F. Herman, and H. L. Davis, J. Chem. Phys. 84, 326 (1986).
44. M. F. Herman, J. Chem. Phys. 111, 10427 (1999).
45. M. F. Herman, J. Chem. Phys. 110, 4141 (1999).
46. M. P. Moody, F. Ding, and M. F. Herman, J. Chem. Phys. 119, 11048 (2005).
47. M. F. Herman and M. P. Moody, J. Chem. Phys. 122, 094104 (2005).
48. Y. Wu, M. F. Herman, and V. S. Batista, J. Chem. Phys. 122, 114114 (2005).
49. M. D. Feit, J. A. Fleck, Jr., and A. Steiger, J. Comput. Phys. 47, 412 (1982).
50. M. D. Feit, J. A. Fleck, Jr., and A. Steiger, J. Chem. Phys. 78, 301 (1983).
51. D. Kosloff and R. Kosloff, J. Comput. Phys. 52, 35 (1983).
52. E. E. Nikitin, in Theory of Elementary Atomic and Molecular Processes in Gases (Clarendon, Oxford, 1974).
53. K. G. Kay, J. Chem. Phys. 101, 2250 (1994).
54. M. Spanner, V. S. Batista, and P. Brumer, J. Chem. Phys. 122, 084111 (2005).