Mixed semiclassical-classical approaches to the dynamics of complex molecular systems

Journal of Chemical Physics

Volumn 106, Issue 3, 1997, Pages 916-927

  Sun, Xiong ^a   Miller, William H ^a  

^a NONE

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001305455     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473171     Document Type: Article

References (50)

1. Some recent examples include (a) N.P. Blake and H. Metiu, J. Chem. Phys. 101, 223 (1994) (b) M. Ben-Nun and R.D. Levine, Chem. Phys. 201, 163 (1995) (c) Z. Li and R.B. Gerber, J. Chem. Phys. 102, 4056 (1995) (d) J. Cao, C. Minichino, and G.A. Voth, ibid. 103. 1391 (1995) (e) L. Liu and H. Guo, ibid. 103, 7851 (1995) (f) C. Scheurer and P. Saaifrank, ibid. 104, 2869 (1995) (g) J. Fang and C.C. Martens, ibid. 104, 3684 (1996). (h) S. Consta and R. Kapral, ibid. 104, 4581 (1996) (i) P. Bala, P. Grochowski, B. Lesyng, and J.A. McCammon, J. Phys. Chem. 100, 2535 (1996) (j) A.B. McCoy, J. Chem. Phys. 103, 986 (1995) (k) H.J.C. Berendsen and J. Mavri, Int. J. Quantum. Chem. 57, 975 (1996).
2. Some recent examples include (a) N.P. Blake and H. Metiu, J. Chem. Phys. 101, 223 (1994) (b) M. Ben-Nun and R.D. Levine, Chem. Phys. 201, 163 (1995) (c) Z. Li and R.B. Gerber, J. Chem. Phys. 102, 4056 (1995) (d) J. Cao, C. Minichino, and G.A. Voth, ibid. 103. 1391 (1995) (e) L. Liu and H. Guo, ibid. 103, 7851 (1995) (f) C. Scheurer and P. Saaifrank, ibid. 104, 2869 (1995) (g) J. Fang and C.C. Martens, ibid. 104, 3684 (1996). (h) S. Consta and R. Kapral, ibid. 104, 4581 (1996) (i) P. Bala, P. Grochowski, B. Lesyng, and J.A. McCammon, J. Phys. Chem. 100, 2535 (1996) (j) A.B. McCoy, J. Chem. Phys. 103, 986 (1995) (k) H.J.C. Berendsen and J. Mavri, Int. J. Quantum. Chem. 57, 975 (1996).
3. Some recent examples include (a) N.P. Blake and H. Metiu, J. Chem. Phys. 101, 223 (1994) (b) M. Ben-Nun and R.D. Levine, Chem. Phys. 201, 163 (1995) (c) Z. Li and R.B. Gerber, J. Chem. Phys. 102, 4056 (1995) (d) J. Cao, C. Minichino, and G.A. Voth, ibid. 103. 1391 (1995) (e) L. Liu and H. Guo, ibid. 103, 7851 (1995) (f) C. Scheurer and P. Saaifrank, ibid. 104, 2869 (1995) (g) J. Fang and C.C. Martens, ibid. 104, 3684 (1996). (h) S. Consta and R. Kapral, ibid. 104, 4581 (1996) (i) P. Bala, P. Grochowski, B. Lesyng, and J.A. McCammon, J. Phys. Chem. 100, 2535 (1996) (j) A.B. McCoy, J. Chem. Phys. 103, 986 (1995) (k) H.J.C. Berendsen and J. Mavri, Int. J. Quantum. Chem. 57, 975 (1996).
4. Some recent examples include (a) N.P. Blake and H. Metiu, J. Chem. Phys. 101, 223 (1994) (b) M. Ben-Nun and R.D. Levine, Chem. Phys. 201, 163 (1995) (c) Z. Li and R.B. Gerber, J. Chem. Phys. 102, 4056 (1995) (d) J. Cao, C. Minichino, and G.A. Voth, ibid. 103. 1391 (1995) (e) L. Liu and H. Guo, ibid. 103, 7851 (1995) (f) C. Scheurer and P. Saaifrank, ibid. 104, 2869 (1995) (g) J. Fang and C.C. Martens, ibid. 104, 3684 (1996). (h) S. Consta and R. Kapral, ibid. 104, 4581 (1996) (i) P. Bala, P. Grochowski, B. Lesyng, and J.A. McCammon, J. Phys. Chem. 100, 2535 (1996) (j) A.B. McCoy, J. Chem. Phys. 103, 986 (1995) (k) H.J.C. Berendsen and J. Mavri, Int. J. Quantum. Chem. 57, 975 (1996).
5. Some recent examples include (a) N.P. Blake and H. Metiu, J. Chem. Phys. 101, 223 (1994) (b) M. Ben-Nun and R.D. Levine, Chem. Phys. 201, 163 (1995) (c) Z. Li and R.B. Gerber, J. Chem. Phys. 102, 4056 (1995) (d) J. Cao, C. Minichino, and G.A. Voth, ibid. 103. 1391 (1995) (e) L. Liu and H. Guo, ibid. 103, 7851 (1995) (f) C. Scheurer and P. Saaifrank, ibid. 104, 2869 (1995) (g) J. Fang and C.C. Martens, ibid. 104, 3684 (1996). (h) S. Consta and R. Kapral, ibid. 104, 4581 (1996) (i) P. Bala, P. Grochowski, B. Lesyng, and J.A. McCammon, J. Phys. Chem. 100, 2535 (1996) (j) A.B. McCoy, J. Chem. Phys. 103, 986 (1995) (k) H.J.C. Berendsen and J. Mavri, Int. J. Quantum. Chem. 57, 975 (1996).
6. Some recent examples include (a) N.P. Blake and H. Metiu, J. Chem. Phys. 101, 223 (1994) (b) M. Ben-Nun and R.D. Levine, Chem. Phys. 201, 163 (1995) (c) Z. Li and R.B. Gerber, J. Chem. Phys. 102, 4056 (1995) (d) J. Cao, C. Minichino, and G.A. Voth, ibid. 103. 1391 (1995) (e) L. Liu and H. Guo, ibid. 103, 7851 (1995) (f) C. Scheurer and P. Saaifrank, ibid. 104, 2869 (1995) (g) J. Fang and C.C. Martens, ibid. 104, 3684 (1996). (h) S. Consta and R. Kapral, ibid. 104, 4581 (1996) (i) P. Bala, P. Grochowski, B. Lesyng, and J.A. McCammon, J. Phys. Chem. 100, 2535 (1996) (j) A.B. McCoy, J. Chem. Phys. 103, 986 (1995) (k) H.J.C. Berendsen and J. Mavri, Int. J. Quantum. Chem. 57, 975 (1996).
7. Some recent examples include (a) N.P. Blake and H. Metiu, J. Chem. Phys. 101, 223 (1994) (b) M. Ben-Nun and R.D. Levine, Chem. Phys. 201, 163 (1995) (c) Z. Li and R.B. Gerber, J. Chem. Phys. 102, 4056 (1995) (d) J. Cao, C. Minichino, and G.A. Voth, ibid. 103. 1391 (1995) (e) L. Liu and H. Guo, ibid. 103, 7851 (1995) (f) C. Scheurer and P. Saaifrank, ibid. 104, 2869 (1995) (g) J. Fang and C.C. Martens, ibid. 104, 3684 (1996). (h) S. Consta and R. Kapral, ibid. 104, 4581 (1996) (i) P. Bala, P. Grochowski, B. Lesyng, and J.A. McCammon, J. Phys. Chem. 100, 2535 (1996) (j) A.B. McCoy, J. Chem. Phys. 103, 986 (1995) (k) H.J.C. Berendsen and J. Mavri, Int. J. Quantum. Chem. 57, 975 (1996).
8. Some recent examples include (a) N.P. Blake and H. Metiu, J. Chem. Phys. 101, 223 (1994) (b) M. Ben-Nun and R.D. Levine, Chem. Phys. 201, 163 (1995) (c) Z. Li and R.B. Gerber, J. Chem. Phys. 102, 4056 (1995) (d) J. Cao, C. Minichino, and G.A. Voth, ibid. 103. 1391 (1995) (e) L. Liu and H. Guo, ibid. 103, 7851 (1995) (f) C. Scheurer and P. Saaifrank, ibid. 104, 2869 (1995) (g) J. Fang and C.C. Martens, ibid. 104, 3684 (1996). (h) S. Consta and R. Kapral, ibid. 104, 4581 (1996) (i) P. Bala, P. Grochowski, B. Lesyng, and J.A. McCammon, J. Phys. Chem. 100, 2535 (1996) (j) A.B. McCoy, J. Chem. Phys. 103, 986 (1995) (k) H.J.C. Berendsen and J. Mavri, Int. J. Quantum. Chem. 57, 975 (1996).
9. Some recent examples include (a) N.P. Blake and H. Metiu, J. Chem. Phys. 101, 223 (1994) (b) M. Ben-Nun and R.D. Levine, Chem. Phys. 201, 163 (1995) (c) Z. Li and R.B. Gerber, J. Chem. Phys. 102, 4056 (1995) (d) J. Cao, C. Minichino, and G.A. Voth, ibid. 103. 1391 (1995) (e) L. Liu and H. Guo, ibid. 103, 7851 (1995) (f) C. Scheurer and P. Saaifrank, ibid. 104, 2869 (1995) (g) J. Fang and C.C. Martens, ibid. 104, 3684 (1996). (h) S. Consta and R. Kapral, ibid. 104, 4581 (1996) (i) P. Bala, P. Grochowski, B. Lesyng, and J.A. McCammon, J. Phys. Chem. 100, 2535 (1996) (j) A.B. McCoy, J. Chem. Phys. 103, 986 (1995) (k) H.J.C. Berendsen and J. Mavri, Int. J. Quantum. Chem. 57, 975 (1996).
10. Some recent examples include (a) N.P. Blake and H. Metiu, J. Chem. Phys. 101, 223 (1994) (b) M. Ben-Nun and R.D. Levine, Chem. Phys. 201, 163 (1995) (c) Z. Li and R.B. Gerber, J. Chem. Phys. 102, 4056 (1995) (d) J. Cao, C. Minichino, and G.A. Voth, ibid. 103. 1391 (1995) (e) L. Liu and H. Guo, ibid. 103, 7851 (1995) (f) C. Scheurer and P. Saaifrank, ibid. 104, 2869 (1995) (g) J. Fang and C.C. Martens, ibid. 104, 3684 (1996). (h) S. Consta and R. Kapral, ibid. 104, 4581 (1996) (i) P. Bala, P. Grochowski, B. Lesyng, and J.A. McCammon, J. Phys. Chem. 100, 2535 (1996) (j) A.B. McCoy, J. Chem. Phys. 103, 986 (1995) (k) H.J.C. Berendsen and J. Mavri, Int. J. Quantum. Chem. 57, 975 (1996).
11. Some recent examples include (a) N.P. Blake and H. Metiu, J. Chem. Phys. 101, 223 (1994) (b) M. Ben-Nun and R.D. Levine, Chem. Phys. 201, 163 (1995) (c) Z. Li and R.B. Gerber, J. Chem. Phys. 102, 4056 (1995) (d) J. Cao, C. Minichino, and G.A. Voth, ibid. 103. 1391 (1995) (e) L. Liu and H. Guo, ibid. 103, 7851 (1995) (f) C. Scheurer and P. Saaifrank, ibid. 104, 2869 (1995) (g) J. Fang and C.C. Martens, ibid. 104, 3684 (1996). (h) S. Consta and R. Kapral, ibid. 104, 4581 (1996) (i) P. Bala, P. Grochowski, B. Lesyng, and J.A. McCammon, J. Phys. Chem. 100, 2535 (1996) (j) A.B. McCoy, J. Chem. Phys. 103, 986 (1995) (k) H.J.C. Berendsen and J. Mavri, Int. J. Quantum. Chem. 57, 975 (1996).
12. There is a large body of literature on this subject. For example, G.D. Billing, Chem. Phys. Lett. 30, 391 (1975); J. Chem. Phys. 99, 5849 (1993).
13. There is a large body of literature on this subject. For example, G.D. Billing, Chem. Phys. Lett. 30, 391 (1975); J. Chem. Phys. 99, 5849 (1993).
14. (a) R.B. Gerber. V. Buch, and M.A. Ratner, J. Chem. Phys. 77, 3022 (1982);
15. (b) V. Buch, R.B. Gerber, and M.A. Ratner, Chem. Phys. Lett. 101, 44 (1983).
16. G. Stock, J. Chem. Phys. 103, 1561 (1995); 103, 2888 (1995).
17. G. Stock, J. Chem. Phys. 103, 1561 (1995); 103, 2888 (1995).
18. (a) N. Makri and W.H. Miller, J. Chem. Phys. 87, 5781 (1987);
19. (b) H.D. Meyer. U. Mathe. and L.S. Cederbaum, Chem. Phys. Lett. 165, 73 (1990); J. Chem. Phys. 97, 3199 (1992).
20. (b) H.D. Meyer. U. Mathe. and L.S. Cederbaum, Chem. Phys. Lett. 165, 73 (1990); J. Chem. Phys. 97, 3199 (1992).
21. (a) J.C. Tully and R.K. Preston, J. Chem. Phys. 55, 562 (1971)
22. (b) J.C. Tully, ibid. 93, 1061 (1990)
23. (c) P.J. Kuntz, ibid. 95, 141 (1991)
24. (d) B.J. Schwatz, E.R. Bittner, O.V. Prezhdo, and P.J. Rossky, ibid. 104, 5942 (1996)
25. (e) A.I. Krylov, R.B. Gerber, M.A. Gaveau, J.M. Mestdagh, B. Schilling, and J.P. Visticot, ibid. 104, 3651 (1996).
26. (a) A.G. Redfield, Adv. Magn. Reson. 1, 1 (1965)
27. (b) A.M. Walsh and R.D. Coalson, Chem. Phys. Lett. 198, 293 (1992)
28. (c) C. Scheurer and P. Saalfrank, ibid. 245, 201 (1995).
29. (a) M. Topaler and N. Makri, J. Chem. Phys. 101, 7500 (1994)
30. (b) R. Egger and C.H. Mak, Phys. Rev. B 50, 15210 (1994).
31. W.H. Miller, J. Chem. Phys. 53, 3578 (1970).
32. (a) W.H. Miller, Adv. Chem. Phys. 25, 69 (1974)
33. (b) 30, 77 (1975).
34. M.F. Herman and E. Kluk. Chem. Phys. 91, 27 (1984): E. Kluk, M.F. Herman, and H.L. Davis, J. Chem. Phys. 84, 326 (1986).
35. M.F. Herman and E. Kluk. Chem. Phys. 91, 27 (1984): E. Kluk, M.F. Herman, and H.L. Davis, J. Chem. Phys. 84, 326 (1986).
36. E.J. Heller, J. Chem. Phys. 94, 2723 (1991).
37. W.H. Miller, J. Chem. Phys. 95, 9428 (1991).
38. E.J. Heller, J. Chem. Phys. 95, 9431 (1991).
39. K.G. Kay, J. Chem. Phys. 100, 4432 (1994); 101, 2250 (1994).
40. K.G. Kay, J. Chem. Phys. 100, 4432 (1994); 101, 2250 (1994).
41. B.W. Spath and W.H. Miller, J. Chem. Phys. 104, 95 (1996).
42. S. Keshavamurthy and W.H. Miller, Chem. Phys. Lett. 218, 189 (1994).
43. (a) K.G. Kay, J. Chem. Phys. 100, 4377 (1994)
44. (b) A.R. Walton and D.E. Manolopoulos, Chem. Phys. Lett. 244, 448 (1995)
45. (c) F. Grossman and E.J. Heller, ibid. 241, 45 (1995)
46. (d) S. Garashchuk and D.J. Tannor, ibid. (in press).
47. J-H. Van Vleck, Proc. Nad. Acad. Sci. 14, 178 (1928); M.C. Gutzwiller, J. Math. Phys. 8, 1979 (1967).
48. J-H. Van Vleck, Proc. Nad. Acad. Sci. 14, 178 (1928); M.C. Gutzwiller, J. Math. Phys. 8, 1979 (1967).
49. V.S. Filinov, Nucl. Phys. B 271, 717 (1986).
50. N. Makri and W.H. Miller, Chem. Phys. Lett. 139, 10 (1987).