A molecular dynamics quantum Kramers study of proton transfer in solution

Journal of Chemical Physics

Volumn 110, Issue 1, 1999, Pages 465-472

  Antoniou, Dimitri ^a   Schwartz, Steven D ^a  

^a ALBERT EINSTEIN COLLEGE OF MEDICINE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMINES; CHARGE TRANSFER; COMPUTER SIMULATION; INTEGRAL EQUATIONS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; PHENOLS; PROTONS;

INTERMOLECULAR POTENTIALS; MOLECULAR DYNAMIC CENTROID METHOD; PROTON TRANSFER REACTION; QUANTUM KRAMERS PROBLEM;

QUANTUM THEORY;

EID: 0032615369     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.478107     Document Type: Article

References (51)

1. D. Forster, Hydrodynamic Fluctuations, Broken Symmetry, and Correlation Functions (Addison-Wesley, Reading, 1975).
2. B. J. Berne and G. D. Harp, Adv. Chem. Phys. 17, 63 (1971).
3. J. T. Hynes, in The Theory of Chemical Reaction Dynamics, edited by M. Baer (CRC, Boca Raton, 1985), Vol. IV, p. 171.
4. J. B. Strauss and G. A. Voth, J. Chem. Phys. 96, 5460 (1992).
5. R. Zwanzig, J. Stat. Phys. 9, 215 (1973).
6. R. F. Grote and J. T. Hynes, J. Chem. Phys. 73, 2715 (1980);
7. 74, 4465 (1981).
8. J. E. Straub, M. Borkovec, and B. J. Berne, J. Phys. Chem. 91, 4995 (1987);
9. J. Chem. Phys. 89, 4833 (1988);
10. J. E. Straub, B. J. Berne, and B. Roux, 93, 6804 (1990).
11. W. Keirsted, K. R. Wilson, and J. T. Hynes, J. Chem. Phys. 95, 5256 (1991);
12. B. J. Gertner, K. R. Wilson, and J. T. Hynes, 90, 3537 (1989), and references cited therein.
13. D. Borgis and J. T. Hynes, J. Chem. Phys. 94, 3619 (1991).
14. G. A. Voth, D. Chandler, and W. H. Miller, J. Chem. Phys. 91, 7749 (1989);
15. G. A. Voth and E. V. Gorman, 94, 7342 (1990);
16. D. Li and G. A. Voth, J. Phys. Chem. 95, 10425 (1991).
17. G. A. Voth, Adv. Chem. Phys. 93, 135 (1996).
18. J. C. Tully, J. Chem. Phys. 93, 1061 (1990).
19. H. Azzouzz and D. Borgis, J. Chem. Phys. 98, 7361 (1993).
20. S. Hammes-Schiffer and J. C. Tully, J. Chem. Phys. 101, 4657 (1994).
21. S. D. Schwartz, J. Chem. Phys. 105, 6871 (1996).
22. S. D. Schwartz, J. Chem. Phys. 107, 2424 (1997).
23. E. R. Lippincott and R. Schroeder, J. Chem. Phys. 23, 1099 (1955);
24. 23, 1131 (1955).
25. B. Bigot, B. J. Costa-Cabral, and J. L. Rivail, J. Chem. Phys. 83, 3083 (1985).
26. S. Hammes-Schiffer and J. C. Tully, J. Chem. Phys. 103, 8528 (1995);
27. D. F. Coker and L. Xiao, 102, 496 (1995);
28. F. Webster, E. T. Wang, P. J. Rossky, and R. A. Friesner, 100, 4835 (1994), and references cited therein.
29. Tully has found that the difference between his results and the Landau-Zener result of Azzouzz-Borgis may be ascribed to differences in the method of calculation of nonadiabatic coupling elements. Apparently, when similarly calculated coupling elements are used, the results of Refs. 13, 14 are in better agreement [J. C. Tully (personal communication)].
30. V. Benderskii, D. Makarov, and C. Wight, Adv. Chem. Phys. 88, 1 (1994).
31. J. S. Bader, R. A. Kuharski, and D. Chandler, J. Chem. Phys. 93, 230 (1990);
32. N. Makri, E. Sim, D. E. Makarov, and M. Topaler, Proc. Natl. Acad. Sci. USA 93, 3926 (1996).
33. M. P. Allen and D. J. Tildesley, Computer Similation of Liquids (Clarendon, Oxford, 1987).
34. D. Fincham, N. Quirke, and D. J. Tildesley, J. Chem. Phys. 84, 4535 (1986).
35. O. Steinhauser, Mol. Phys. 45, 335 (1982).
36. J. P. Bergsma, B. J. Gertner, and K. R. Wilson, J. Chem. Phys. 86, 1356 (1987).
37. W. H. Miller, S. D. Schwartz, and J. W. Tromp, J. Chem. Phys. 79, 4889 (1983).
38. C. C. Marston and G. G. Balint-Kurti, J. Chem. Phys. 91, 3483 (1989).
39. D. Antoniou and S. D. Schwartz, Proc. Natl. Acad. Sci. USA 94, 12360 (1997);
40. A. Kohen and J. Klinman, Acc. Chem. Res. 31, 397 (1998).
41. M. Topaler and N. Makri, J. Chem. Phys. 101, 7500 (1994);
42. Y. Georgievskii and E. Pollak, 103, 8910 (1995).
43. G. Gershinsky and E. Pollak, J. Chem. Phys. 108, 2756 (1998).
44. P. G. Wolynes, Phys. Rev. Lett. 47, 968 (1981);
45. E. Pollak, Chem. Phys. Lett. 127, 178 (1986).
46. A. Suarez and R. Silbey, J. Chem. Phys. 94, 4809 (1991).
47. D. Antoniou and S. D. Schwartz, J. Chem. Phys. 108, 3620 (1998);
48. 109, 2287 (1998).
49. E. Neria and M. Karplus, J. Chem. Phys. 105, 10812 (1996).
50. A. Passino, Y. Nagasawa, and G. R. Fleming, J. Chem. Phys. 107, 6094 (1997).
51. D. Antoniou and S. D. Schwartz, J. Chem. Phys. 109, 5487 (1998).