"Direct" and "correct" calculation of canonical and microcanonical rate constants for chemical reactions

Journal of Physical Chemistry A

Volumn 102, Issue 5, 1998, Pages

  Miller, William H ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 11744264106     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Review

References (108)

1. See, for example: Miller, W. H. J. Chem. Phys. 1969, 50, 407.
2. (a) Miller, W. H.; Jansen op de Haar, B. M. D. D. J. Chem. Phys. 1987. 86, 6213.
3. (b) Zhang, J. Z. H.; Chu, S. I.; Miller. W. H. J. Chem. Phys. 1988, 88, 6233.
4. (c) Zhang, J. Z. H.; Miller, W. H. Chem. Phys. Lett. 1988. 153, 465: 1989, 759, 130; J Chem. Phys. 1989, 91, 1528.
5. (c) Zhang, J. Z. H.; Miller, W. H. Chem. Phys. Lett. 1988. 153, 465: 1989, 759, 130; J Chem. Phys. 1989, 91, 1528.
6. (c) Zhang, J. Z. H.; Miller, W. H. Chem. Phys. Lett. 1988. 153, 465: 1989, 759, 130; J Chem. Phys. 1989, 91, 1528.
7. (d) Mielke, S. L.; Truhlar, D. G.; Schwenke. D. W. J. Chem. Phys. 1991, 95, 5930; J. Phys. Chem. 1994, 98, 1053.
8. (d) Mielke, S. L.; Truhlar, D. G.; Schwenke. D. W. J. Chem. Phys. 1991, 95, 5930; J. Phys. Chem. 1994, 98, 1053.
9. (a) Kuppermann, A. J. Phys. Chem. 1996, 700, 2621.
10. (b) Schatz, G. C. J. Phys. Chem, 1996, 100, 12839.
11. (c) Pack, R. T.; Butcher, E. A.; Parker, G. A. J. Chem. Phys. 1995, 102, 5998.
12. (d) Castillo, J. F.; Manolopoulos, D. E.; Stark. K.; Werner, H. J. J. Chem. Phys. 1996, 104, 6531.
13. (e) Launay, J. M.; LeDoumeauf, M. Chem. Phys. Lett. 1990, 169, 473.
14. Miller, W. H. J Chem. Phys. 1975, 62, 1899.
15. Some reviews of earlier stages of this topic are: (a) Miller, W. H. Acc. Chem. Res. 1993, 26, 174. (b) Miller. W. H. In New Trends in Reaction Rate Theory; Talkner, P., Hänggi, P., Eds.; Kluwer Academic Pub.: Dordrecht, 1995; pp 225-246.
16. Some reviews of earlier stages of this topic are: (a) Miller, W. H. Acc. Chem. Res. 1993, 26, 174. (b) Miller. W. H. In New Trends in Reaction Rate Theory; Talkner, P., Hänggi, P., Eds.; Kluwer Academic Pub.: Dordrecht, 1995; pp 225-246.
17. (c) Miller, W. H. In Proceedings of the Robert A. Welch Foundation, 38th Conference on Chemical Research, Chemical Dynamics of Transient Species; Robert A. Welch Foundation: Houston, TX, 1994; pp 17-27.
18. (d) Miller, W. H. In Dynamics of Molecules and Chemical Reactions; Zhang, J., Wyatt, R., Eds.; Marcel Dekker: New York, 1995; pp 387-410.
19. (e) Miller, W. H. Adv. Chem. Phys. 1997, 101, 853.
20. Miller, W. H. J Chem. Phys. 1974, 61, 1823.
21. For modern discussions of transition state theory see: (a) Pechukas, P. In Dynamics of Molecular Collisions, Part B; Miller, W. H., Ed.; (Vol. 2 of Modern Theoretical Chemistry); Plenum: New York, 1976; Chapter 6. (b) Miller. W. H. Acc. Chem. Res. 1976, 9, 306. (c) Truhlar, D. G.; Hase, W. L.; Hynes, J. T. J. Phys. Chem. 1983, 87, 2664.
22. For modern discussions of transition state theory see: (a) Pechukas, P. In Dynamics of Molecular Collisions, Part B; Miller, W. H., Ed.; (Vol. 2 of Modern Theoretical Chemistry); Plenum: New York, 1976; Chapter 6. (b) Miller. W. H. Acc. Chem. Res. 1976, 9, 306. (c) Truhlar, D. G.; Hase, W. L.; Hynes, J. T. J. Phys. Chem. 1983, 87, 2664.
23. For modern discussions of transition state theory see: (a) Pechukas, P. In Dynamics of Molecular Collisions, Part B; Miller, W. H., Ed.; (Vol. 2 of Modern Theoretical Chemistry); Plenum: New York, 1976; Chapter 6. (b) Miller. W. H. Acc. Chem. Res. 1976, 9, 306. (c) Truhlar, D. G.; Hase, W. L.; Hynes, J. T. J. Phys. Chem. 1983, 87, 2664.
24. (a) Pechukas, P.; McLafferty, F. J. J. Chem. Phys. 1973, 58, 1622.
25. (b) Pechukas, P.; McLafferty, F. J. Chem. Phys. Lett. 1974, 27, 511.
26. (a) Chapman, S.; Garrett, B. C.; Miller, W. H. J. Chem. Phys. 1975, 63, 2710.
27. (b) Miller, W. H. Faraday Discuss. Chem. Soc. 1977, 62, 40.
28. (c) Miller, W. H.; Hernandez, R.; Handy, N. C.; Jayatilaka, D.; Willetts, A. Chem. Phys. Lett. 1990, 172, 62.
29. Miller, W. H.; Schwanz, S. D.; Tromp, J. W. J. Chem. Phys. 1983, 79, 4889.
30. (a) Yamashita, K.; Miller, W. H. J. Chem. Phys. 1985, 82, 5475.
31. (b) Thirumalai, D.; Berne, B. J. J. Chem. Phys. 1983, 79, 5029.
32. Yamamoto, T. J. Chem. Phys. 1960, 33, 281.
33. Kubo, R.; Yokota, M.; Nakajima, S. J. Phys. Soc. Jpn. 1957, 12, 1203.
34. Voth, G. A.; Chandler, D.; Miller, W. H. J. Phys. Chem. 1989, 93, 7009.
35. Thirumalai, D.; Garrett, B.; Berne, B. J. J. Chem. Phys. 1985, 83, 2972.
36. (a) Seideman, T.; Miller, W. H. J. Chem. Phys. 1992, 96, 4412.
37. (b) Seideman, T.; Miller, W. H. J Chem. Phys. 1992, 97, 2499.
38. (a) Goldberg, A.; Shore, B. W. J. Phys. B 1978, 11, 3339.
39. (b) Leforestier, C.; Wyatt, R. E. J Chem. Phys. 1983, 78, 2334.
40. (c) Kosloff, R.; Kosloff, D. J. Comput. Phys. 1986, 63, 363.
41. (d) Neuhauser, D.; Baer, M. J. Chem. Phys. 1989, 90, 4351.
42. Manthe, U.; Miller, W. H. J Chem. Phys. 1993, 99, 3411.
43. Wu, X. T.; Hayes, E. F. J. Chem. Phys. 1997, 130. 136.
44. Zhang, D. H.; Light, J. C. J Chem. Phys. 1996, 104, 6184; 1997, 106,551.
45. Zhang, D. H.; Light, J. C. J Chem. Phys. 1996, 104, 6184; 1997, 106,551.
46. Manthe, U. Private communication.
47. Harris, D. O.; Engerholm, G. G.; Gwinn, W. D. J. Chem. Phys. 1965, 43, 1515.
48. (a) Lill, J. V.; Parker, G. A.; Light, J. C. Chem. Phys. Lett. 1982, 89, 483.
49. (b) Light, J. C.; Hamilton. I. P.; Lill, J. V. J. Chem. Phys. 1985, 82, 1400.
50. (c) Lill, J. V.; Parker, G. A.; Light, J. C. J. Chem. Phys. 1986, 85, 900.
51. (d) Bacic, Z.; Light, J. C. J. Chem. Phys. 1986, 55, 4594.
52. (e) Whitnell, R. M.; Light. J. C. J. Chem. Phys. 1988, 89, 3674.
53. (f) Choi, S. E.; Light, J. C. J. Chem. Phys. 1990, 92, 2129.
54. Colbert, D. T.; Miller, W. H. J. Chem. Phys. 1992, 96, 1982.
55. Chatfield, D. C.; Friedman, R. S.; Truhlar, D. G.; Garrett, B. C.; Schwenke, D. W. J. Am. Chem. Soc. 1991, 113, 486.
56. (a) Manthe, U.; Seideman, T.; Miller, W. H. J. Chem. Phys. 1993, 99, 10078.
57. (b) Manthe, U.; Seideman, T.; Miller, W. H. J. Chem. Phys. 1994. 101, 4759.
58. Dai, J.; Zhu, W.; Zhang, J. Z. H. J. Phys. Chem. 1996, 100, 13901.
59. Zhang, D. H.; Light, J. C. J. Chem. Phys. 1996, 104, 4544.
60. Lovejoy, E. R.; Moore. C. B. J. Chem. Phys. 1993, 98. 7846.
61. Gezelter, J. D.; Miller, W. H. J. Chem. Phys. 1995, 103, 7868.
62. Bowman, J. M. J. Phys. Chem. 1991, 95, 4960.
63. Landauer, R. Philos. Mag. 1970, 21, 863.
64. Benjamin, I.; Evans, D.; Nitzan, A. J. Chem. Phys. 1997, 106, 1291.
65. Vorobeichik, I.; Peskin, U.; Neuhauser, D.; Orenstein, M.; Moiseyev, N. J. Quant. Elec. 1997, 33, 1236.
66. Thompson, W. H.; Miller. W. H. J. Chem. Phys. 1997, 106. 142; Erratum 1997, 107, 2164.
67. (a) Park, T. J.; Light, J. C. J. Chem. Phys. 1986, 85, 5870.
68. (b) Park, T. J.; Light, J. C. J. Chem. Phys. 1988, 88, 4897.
69. (c) Park, T. J.; Light, J. C. J. Chem. Phys. 1989, 91,974.
70. (d) Park, T. J.; Light, J. C. J. Chem. Phys. 1991, 94, 2946.
71. (e) Park, T. J.; Light. J. C. J. Chem. Phys. 1992, 96, 8853.
72. (f) Brown, D.; Light, J. C. J. Chem. Phys. 1992. 97, 5465.
73. (a) Manthe, U. J. Chem. Phys. 1995, 102, 9205.
74. (b) Matzkies, F. Manthe, U. J. Chem. Phys. 1997, 106, 2646.
75. (c) Matzkies, F.; Manthe, U. J. Chem. Phys., in press.
76. Wahnström, G.; Metiu, H. Chem. Phys. Lett. 1987, 134, 531.
77. Wang, H.; Thompson, W. H.; Miller, W. H. J. Chem. Phys. 1997, 107, 7194.
78. McCurdy, C. W.; Miller, W. H. In State-to-State Chemistry; Brooks, P. R., Hayes, E. F., Eds.; ACS Symp. Ser. 56; 1977; p 239.
79. (a) Bowman, J. M. Chem. Phys. Lett. 1994, 217 36.
80. (b) Qi, J.; Bowman, J. M. J. Chem. Phys. 1996, 105 9884.
81. Sun, Q.; Bowman, J. M.; Schatz, G. C.; Sharp, J. R.; Connor, J. N. L. J. Chem. Phys. 1990, 92, 1677.
82. For example, Gilbert, R. G.; Smith, S. C. In Theory of Unimolecular and Recombination Reactions; Blackwell: Oxford, 1990.
83. Miller, W. H. J. Phys. Chem. 1995, 99, 12387.
84. Miller, W. H. Faraday Discuss. 1995, 102, 53.
85. Qi, J.; Bowman, J. M. J. Phys. Chem. 1996, 100. 15165.
86. Mandelshtam, V. A.; Taylor, H. S.; Miller, W. H. J. Chem. Phys. 1996, 105, 496.
87. Germann, T. C.; Miller, W. H. J. Phys. Chem. 1997, 101, 6358.
88. Wahnström, G.; Haug, K.; Metiu, H. Chem. Phys. Lett. 1988,148, 158; J. Chem. Phys. 1989, 90, 540.
89. Wahnström, G.; Haug, K.; Metiu, H. Chem. Phys. Lett. 1988,148, 158; J. Chem. Phys. 1989, 90, 540.
90. Miller, J. A.; Kee, R. J.; Westbrook, C. K. Annu. Rev. Phys. Chem. 1990, 41, 345.
91. Duchovic, R. J.; Pettigrew, J. D.; Welling, B.; Shipchandler, T. J. Chem. Phys. 1996, 105, 10367.
92. Miller, J. A.; Garrett, B. C. Int. J. Chem. Kinet. 1997, 29, 275.
93. See for example: Gerber, R. B.; Buch, V.; Ratner, M. A. J. Chem. Phys. 1982, 77, 3022.
94. See, for example: Billing, G. D. Chem. Phys. Lett. 1975, 30, 391; J. Chem. Phys. 1976, 64, 908.
95. See, for example: Billing, G. D. Chem. Phys. Lett. 1975, 30, 391; J. Chem. Phys. 1976, 64, 908.
96. Wahnström, G.; Carmeli, B.; Metiu, H. J. Chem. Phys. 1988, 88,
97. Wang, H.; Sun, S.; Miller, W. H. Chem. Phys. Lett., in press.
98. Topaler, M.; Makri, N. J. Chem. Phys. 1994, 101, 7500.
99. Sun, X.; Miller, W. H. J. Chem. Phys. 1997, 106, 916.
100. (a) Miller, W. H. J. Chem. Phys. 1970, 53, 3578.
101. (b) Heller, E. J. J. Chem. Phys. 1991, 94, 2723.
102. (c) Miller, W. H. J. Chem. Phys. 1991, 95, 9428.
103. (d) Heller, E. J. J. Chem. Phys. 1991, 95, 9431.
104. (e) Kay. K. G. J. Chem. Phys. 1997, 107, 2313.
105. (f) Herman, M. F.; Kluk, E. Chem. Phys. 1984, 91, 27.
106. (g) Campolieti, G.; Brumer, P. J. Chem. Phys. 1992, 96, 5969.
107. Sun, X.; Miller, W. H. J. Chem. Phys. 1997, 106, 6346.
108. Stock, G.; Thoss, M. Phys. Rev. Lett. 1997, 78, 578.