Evaluation of quantum transition rates from quantum-classical molecular dynamics simulations

Journal of Chemical Physics

Volumn 107, Issue 15, 1997, Pages 5863-5878

  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: 0001255362     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474312     Document Type: Review

References (88)

1. G. R. Fraunfelder and P. G. Wolynes, Science 229, 337 (1985).
2. P. F. Barbara, G. C. Walker, and T. P. Smith, Science 256, 974 (1992).
3. M. H. Vos, F. Rappaport, J.-C. Lambrey, J. Breton, and J.-L. Martin, Nature 363, 320 (1993).
4. P. J. Rossky and J. D. Simon, Nature 370, 263 (1994).
5. G. R. Fleming and R. van Grondelle, Phys. Today 47, (1994).
6. F. Zhu, C. Galli, and R. M. Hochstrasser, J. Chem. Phys. 98, 1042 (1993).
7. K. Wynne and R. M. Hochstrasser, Chem. Phys. 171, 179 (1993).
8. P. Ehrenfest, Z. Phys. 45, 455 (1927).
9. P. A. M. Dirac, Proc. Cambridge Philos. Soc. 26, 376 (1930).
10. N. F. Mott, Proc. Cambridge Philos. Soc. 27, 553 (1931).
11. M. H. Mittelman, Phys. Rev. 122, 449 (1961).
12. A. D. McLachlan, R. D. Gregory, and M. A. Ball, Mol. Phys. 7, 119 (1963-64).
13. J. B. Delos and W. R. Thorson, Phys. Rev. A 6, 720 (1972).
14. Dynamics of Molecular Collisions, edited by W. H. Miller (Plenum, New York, 1976).
15. D. J. Diestler, J. Chem. Phys. 78, 2240 (1983).
16. G. D. Billing, Int. Rev. Phys. Chem. 13, 309 (1994).
17. D. Thirumalai, E. J. Bruskin, and B. J. Berne, J. Chem. Phys. 83, 230 (1985).
18. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
19. M. Sprik and M. L. Klein, J. Chem. Phys. 89, 1592 (1988).
20. J. C. Tully, J. Chem. Phys. 93, 1061 (1990).
21. D. F. Coker, in Computer Simulations in Chemical Physics, edited by M. P. Allen and D. J. Tildesley (Kluwer Academic, Netherlands, 1993), pp. 315-377.
22. Z. Kotler, E. Neria, and A. Nitzan, Comp. Phys. Comm. 63, 243 (1991).
23. E. Neria and A. Nitzan, J. Chem. Phys. 99, 1109 (1993).
24. E. Neria and A. Nitzan, Chem. Phys. 183, 351 (1994).
25. A. Staib and D. Borgis, J. Chem. Phys. 103, 2642 (1995).
26. F. A. Webster, P. J. Rossky, and R. A. Friesner, Comp. Phys. Comm. 63, 494 (1991).
27. T. H. Murphrey and P. J. Rossky, J. Chem. Phys. 103, 6665 (1995).
28. O. V. Prezhdo and V. V. Kisil, Phys. Rev. A 56, 162 (1997).
29. O. V. Prezhdo and P. J. Rossky, J. Chem. Phys. 107, 825 (1997).
30. E. R. Bittner and P. J. Rossky, J. Chem. Phys. 103, 8130 (1995).
31. B. J. Schwartz, E. R. Bittner, O. V. Prezhdo, and P. J. Rossky, J. Chem. Phys. 104, 5942 (1996).
32. Y. Kimura, J. C. Alfano, P. K. Walhout, and P. F. Barbara, J. Phys. Chem. 98, 3450 (1994).
33. B. J. Schwartz and P. J. Rossky, J. Chem. Phys. 105, 6997 (1996).
34. R. P. Feynman and A. R. Hibbs, Quantum Mechanics and Path Integrals (McGraw-Hill, New York, 1965).
35. D. Chandler and P. G. Wolynes, J. Chem. Phys. 74, 4078 (1981).
36. A. J. Leggett, S. Chakravarty, A. T. Dorsey, M. P. A. Fisher, A. Garg, and W. Zwerger, Rev. Mod. Phys. 59, 1 (1987).
37. P. G. Wolynes, J. Chem. Phys. 87, 6579 (1987).
38. G. Ilk and N. Makri, J. Chem. Phys. 101, 6708 (1994).
39. R. Egger and C. H. Mak, J. Phys. Chem. 98, 9903 (1995).
40. P. E. Harris and R. J. Silbey, J. Chem. Phys. 86, 6381 (1987).
41. M. Cho and R. J. Silbey, J. Chem. Phys. 103, 595 (1995).
42. D. F. Coker and L. Xiao, J. Chem. Phys. 102, 496 (1995).
43. F. A. Webster, J. Schnitker, M. S. Friedrichs, R. A. Friesner, and P. J. Rossky, Phys. Rev. Lett. 66, 3172 (1991).
44. E. Keszei, T. H. Murphrey, and P. J. Rossky, J. Phys. Chem. 99, 22 (1995).
45. E. J. Heller, J. Chem. Phys. 75, 2923 (1981).
46. G. C. Schatz and M. A. Ratner, Quantum Mechanics in Chemistry (Prentice Hall, Englewood Cliffs, NJ, 1993).
47. S. Sawada, A. Nitzan, and H. Metiu, Phys. Rev. B 32, 851 (1985).
48. C. Cohen-Tannoudji, B. Diu, and F. Laloë, Quantum Mechanics (Wiley, New York, 1977).
49. J. I. Steinfeld, Molecules and Radiation, 2nd ed. (MIT, Cambridge, MA, 1985).
50. J. N. Onuchic and P. G. Wolynes, J. Phys. Chem. 92, 6495 (1988).
51. R. Kubo and Y. Toyozawa, Prog. Theor. Phys. 13, 160 (1955).
52. E. J. Heller, J. Chem. Phys. 62, 1544 (1975).
53. E. J. Heller, J. Chem. Phys. 64, 63 (1976).
54. J. C. Tully and R. K. Preston, J. Chem. Phys. 55, 562 (1971).
55. F. A. Webster, E. T. Wang, P. J. Rossky, and R. A. Friesner, J. Chem. Phys. 100, 4835 (1994).
56. E. R. Bittner, B. J. Schwartz, and P. J. Rossky, J. Mol. Struct. (Theochem) 389, 203 (1997).
57. O. V. Prezhdo and P. J. Rossky (unpublished).
58. E. J. Heller, J. Chem. Phys. 68, 2066 (1978).
59. S. Y. Lee and E. J. Heller, J. Chem. Phys. 71, 4777 (1979).
60. R. A. Harris and R. J. Silbey, J. Chem. Phys. 83, 1069 (1985).
61. M. Bixon and J. Jortner, J. Chem. Phys. 48, 715 (1968).
62. P. Avouris, W. M. Gelbart, and M. A. El-Sayed, Chem. Rev. 77, 793 (1977).
63. O. V. Prezhdo and P. J. Rossky, J. Phys. Chem. 100, 17094 (1996).
64. J. S. Bader and B. J. Berne, J. Chem. Phys. 100, 8359 (1994).
65. E. Keszei, S. Nagi, T. H. Murphrey, and P. J. Rossky, J. Chem. Phys. 99, 2004 (1993).
66. B. J. Schwartz and P. J. Rossky, Phys. Rev. Lett. 72, 3282 (1994).
67. B. J. Schwartz and P. J. Rossky, J. Chem. Phys. 101, 6902 (1994).
68. B. J. Schwartz and P. J. Rossky, J. Chem. Phys. 101, 6917 (1994).
69. B. J. Schwartz and P. J. Rossky, J. Phys. Chem. 98, 4489 (1994).
70. B. J. Schwartz and P. J. Rossky, J. Phys. Chem. 99, 2953 (1995).
71. L. Turi, A. A. Mosyak, and P. J. Rossky, J. Chem. Phys. 107, 1970 (1997).
72. A. A. Mosyak, P. J. Rossky, and L. Turi, Chem. Phys. Lett. (submitted).
73. A. A. Mosyak, O. V. Prezhdo, and P. J. Rossky (unpublished).
74. F. H. Long, H. Lu, and K. B. Eisenthal, Phys. Rev. Lett. 64, 1469 (1990).
75. F. H. Long, H. Lu, X. Shi, and K. B. Eisenthal, Chem. Phys. Lett. 185, 47 (1991).
76. A. Migus, Y. Gauduel, J. L. Martin, and A. Antonetti, Phys. Rev. Lett. 58, 1559 (1987).
77. S. Pommeret, A. Antonetti, and Y. Gaudel, J. Am. Chem. Soc. 113, 9105 (1991).
78. T. H. Murphrey and P. J. Rossky, J. Chem. Phys. 99, 515 (1993).
79. J. C. Alfano, P. K. Walhout, Y. Kimura, and P. F. Barbara, J. Chem. Phys. 98, 5996 (1993).
80. P. J. Reid, C. Silva, P. K. Walhout, and P. F. Barbara, Chem. Phys. Lett. 228, 658 (1994).
81. D. Eisenberg and W. Kauzmann, The Structure and Properties of Water (Oxford University Press, Great Britain, 1969).
82. Water. A Comprehensive Treatise, edited by F. Franks (Plenum, New York, 1972), Vol. 1. The physics and physical chemistry of water.
83. B. M. Ladanyi and R. M. Stratt, J. Phys. Chem. 100, 1266 (1996).
84. J. Schnitker and R. J. Rossky, J. Chem. Phys. 86, 3462 (1987).
85. M. Buchner, B. M. Ladanyi, and R. M. Stratt, J. Chem. Phys. 97, 8522 (1992).
86. F. H. Long, H. Lu, and K. B. Eisenthal, Chem. Phys. Lett. 160, 464 (1989).
87. Y. Gauduel, S. Pommeret, A. Migus, and A. Antonetti, J. Phys. Chem. 95, 533 (1991).
88. B. J. Berne, in Liquid State, Vol. VIII B of Physical Chemistry. An Advanced Treatise., edited by D. Henderson (Academic, New York, 1971). pp. 539-716.