Calculating the hopping rate for self-diffusion on rough potential energy surfaces: Cage correlations

Journal of Chemical Physics

Volumn 107, Issue 17, 1997, Pages 6867-6876

  Rabani, Eran ^a   Gezelter, J Daniel ^a   Berne, B J ^a  

^a Och Spine at New York Presbyterian Hospitals   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; ATOMS; CALCULATIONS; COMPUTER SIMULATION; DIFFUSION; LAPLACE TRANSFORMS; MATHEMATICAL MODELS; SURFACES;

CAGE CORRELATIONS; HOPPING RATE; POTENTIAL ENERGY SURFACES; SELF DIFFUSION;

DIFFUSION IN LIQUIDS;

EID: 0031281043     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474927     Document Type: Article

References (53)

1. F. H. Stillinger and T. A. Weber, Phys. Rev. A 25, 978 (1982).
2. F. H. Stillinger and T. A. Weber. Phys. Rev. A 28, 2408 (1983).
3. T. A. Weber and F. H. Stillinger, J. Chem. Phys. 80, 2742 (1984).
4. F. H. Stillinger and T. A. Weber, J. Chem. Phys. 83, 4767 (1985).
5. H. Eyring, D. Henderson, B. J. Stover, and E. M. Eyring, Statistical Mechanics and Dynamics (Wiley, New York, 1964), Chap. 12.
6. A. C. Belch, S. A. Rice, and M. G. Sceats, Chem. Phys. Lett. 77, 455 (1981).
7. F. Hirata and P. J. Rossky, J. Chem. Phys. 74, 6867 (1981).
8. R. Zwanzig, J. Chem. Phys. 79, 4507 (1983).
9. B. J. Berne and R. Pecora, Dynamic Light Scattering (Krieger, Malabar, 1990).
10. J. P. Hansen and I. R. McDonald, Theory of Simple Liquids (Academic, London, 1986), Chap 7, pp. 199-206.
11. H. J. Parkhurst, Jr. and J. Jonas, J. Chem. Phys. 63, 2698 (1975).
12. H. J. Parkhurst, Jr. and J. Jonas, J. Chem. Phys. 63, 2705 (1975).
13. J. Cao and B. J. Berne, J. Chem. Phys. 92, 7531 (1990).
14. J. Cao and G. A. Voth, J. Chem. Phys. 102, 3337 (1995).
15. J. Cao and G. A. Voth, J. Chem. Phys. 103, 4211 (1995).
16. G. Seeley and T. Keyes, J. Chem. Phys. 91, 5581 (1989).
17. B. Madan, T. Keyes. and G. Seeley, J. Chem. Phys. 92, 7565 (1990).
18. B. Madan, T. Keyes, and G. Seeley, J. Chem. Phys. 94, 6762 (1991).
19. T. Keyes, J. Chem. Phys. 101, 5081 (1994).
20. T. Keyes, J. Chem. Phys. 103, 9810 (1996).
21. P. Moore and T. Keyes, J. Chem. Phys. 100, 6709 (1994).
22. G. V. Vijayadamodar and A. Nitzan, J. Chem. Phys. 103, 2169 (1995).
23. S. D. Bembenek and B. B. Laird, Phys. Rev. Lett. 74, 936 (1995).
24. S. D. Bembenek and B. B. Laird, J. Chem. Phys. 104, 5199 (1996).
25. T. Keyes (private communication).
26. J. D. Gezelter, E. Rabani, and B. J. Berne, J. Chem. Phys. 107 4618 (1997).
27. C. H. Bennett and B. J. Alder, J. Phys. Chem. Solids 32, 2111 (1971).
28. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, Oxford, 1987).
29. J. D. Bernal, Nature 185, 68 (1960).
30. A. Rahman, J. Chem. Phys. 45, 2585 (1966).
31. J. C. G. Montoro and J. L. F. Abascal, J. Phys. Chem. 97, 4211 (1993).
32. A. Luzar and D. Chandler, J. Chem. Phys. 98, 8160 (1993).
33. D. Chandler, J. Chem. Phys. 68, 2959 (1978).
34. J. A. Montgomery, Jr., D. Chandler, and B. J. Berne, J. Chem. Phys. 70, 4056 (1979).
35. J. B. Anderson, J. Chem. Phys. 58, 4684 (1973).
36. C. H. Bennett. in Algorithms for Chemical Computations, edited by R. E. Christofferson (American Chemical Society, Washington, 1977), p. 63.
37. B. J. Berne, in Multiple Time Scales, edited by J. U. Brackbill and B. I. Cohen (Academic, New York, 1995), pp. 419-436.
38. R. O. Rosenberg, B. J. Berne, and D. Chandler, Chem. Phys. Lett. 75, 162 (1980).
39. J. I. Steinfeld, J. S. Francisco, and W. L. Hase, Chemical Kinetics and Dynamics (Prentice-Hall, Englewood Cliffs, 1989), Chap. 2.
40. S. R. Nagel, G. S. Grest, and A. Rahman, Phys. Today 36, 24 (1983).
41. R. Zwanzig, Proc. Natl. Acad. Sci. USA 85, 2029 (1988).
42. A. Ansari, J. Berendzen, S. F. Bowne, H. Frauenfelder, I. E. T. Iben, T. Sauke, E. Shyamsunder, and R. T. Young, Proc. Natl. Acad. Sci. USA 82, 5000 (1985).
43. G. C. Maitland, M. Rigby, E. B. Smith, and W. A. Wakeham, Intermolecular Forces: Their Origin and Determination (Clarendon, Oxford, 1981).
44. U. Mohanty, Phys. Rev. A 32, 3305 (1985).
45. B. Bagchi, J. Chem. Phys. 101, 9946 (1994).
46. K. S. Singwi, K. Skold, and M. P. Tosi, Phys. Rev. A 1, 454 (1970).
47. I. S. Gradshteyn and I. M. Ryzhik, Table of Integrals, Series, and Products (Academic, New York, 1994).
48. M. Abramowitz and I. A. Stegun, Handbook of Mathematical Functions (Dover, New York, 1972).
49. F. H. Stillinger, Science 267, 1935 (1995).
50. C. A. Angell, in Relaxations in Complex Systems, edited by K. Ngai and G. B. Wright (National Technical Information Service, U.S. Department of Commerce, Springfield, VA, 1985), p. 1.
51. T. Keyes, G. V. Vijayadamodar, and U. Zurcher, J. Chem. Phys. 106, 4651 (1997).
52. H. Bässler, Phys. Rev. Lett. 58, 767 (1987).
53. W. Götze, in Liquids, Freezing, and Glass Transition, edited by J. P. Hansen, D. Levesque, and J. Zinn-Justin (North-Holland, Amsterdam, 1991), Vol. 1, Chap. 5, pp. 287-503.