Semiclassical description of nonadiabatic quantum dynamics: Application to the S1-S2 conical intersection in pyrazine

Journal of Chemical Physics

Volumn 112, Issue 23, 2000, Pages 10282-10292

  Thoss, Michael ^a,b   Miller, William H ^a,b   Stock, Gerhard ^c  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF FREIBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; NITROGEN COMPOUNDS;

NONADIABATIC QUANTUM DYNAMICS; PYRAZINE; SEMICLASSICAL METHOD;

QUANTUM THEORY;

EID: 0033699907     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481668     Document Type: Article

References (115)

1. H. Köppel, W. Domcke, and L. S. Cederbaum, Adv. Chem. Phys. 57, 59 (1984).
2. J. Michl and V. Bonačić-Koutecký, Electronic Aspects of Organic Photochemistry (Wiley, New York, 1990).
3. M. Klessinger and J. Michl, Excited States and Photochemistry of Organic Molecules (VCH, New York, 1995).
4. W. Domcke and G. Stock, Adv. Chem. Phys. 100, 1 (1997).
5. E. J. Heller, J. Chem. Phys. 64, 63 (1976).
6. R. B. Gerber, V. Buch, and M. A. Ratner, J. Chem. Phys. 77, 3022 (1982).
7. S. Sawada and H. Metiu, J. Chem. Phys. 84, 227 (1986).
8. Z. Kotler, E. Neria, and A. Nitzan, Comput. Phys. Commun. 63, 234 (1991).
9. H.-D. Meyer, U. Manthe, and L. S. Cederbaum, Chem. Phys. Lett. 165, 73 (1990).
10. U. Manthe, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 97, 3199 (1992).
11. M. H. Beck, A. Jäckle, G. A. Worth, and H.-D. Meyer, Phys. Rep. 324, 1 (2000).
12. C. H. Mak and D. Chandler, Phys. Rev. A 44, 2352 (1991).
13. R. Egger and C. H. Mak, Phys. Rev. B 50, 15210 (1994).
14. D. E. Makarov and N. Makri, Phys. Rev. A 48, 3626 (1993).
15. N. Makri and D. E. Makarov, Chem. Phys. Lett. 221, 482 (1994).
16. M. Winterstetter and W. Domcke, Phys. Rev. A 47, 2838 (1993).
17. S. Krempl, M. Winterstetter, H. Plöhn, and W. Domcke, J. Chem. Phys. 100, 926 (1994).
18. S. Krempl, M. Winterstetter, and W. Domcke, J. Chem. Phys. 102, 6499 (1995).
19. V. May and M. Schreiber, Chem. Phys. Lett. 181, 267 (1991).
20. O. Kühn, V. May, and M. Schreiber, J. Chem. Phys. 101, 10404 (1994).
21. Y. Tanimura and S. Mukamel, J. Chem. Phys. 101, 3049 (1994).
22. W. T. Pollard and R. A. Friesner, J. Chem. Phys. 100, 5054 (1994).
23. J. M. Jean and G. R. Fleming, J. Chem. Phys. 103, 2092 (1995).
24. B. Wolfseder and W. Domcke, Chem. Phys. Lett. 235, 370 (1995).
25. B. Wolfseder, L. Seidner, G. Stock, W. Domcke, M. Seel, S. Engleitner, and W. Zinth, Chem. Phys. 233, 323 (1998).
26. N. F. Mott, Proc. Cambridge Philos. Soc. 27, 553 (1931).
27. J. B. Delos and W. R. Thorson, Phys. Rev. A 6, 720 (1972).
28. G. D. Billing, Chem. Phys. Lett. 30, 391 (1975).
29. D. A. Micha, J. Chem. Phys. 78, 7138 (1983).
30. R. Graham and M. Höhnerbach, Z. Phys. B: Condens. Matter 57, 233 (1984).
31. G. D. Billing, J. Chem. Phys. 99, 5849 (1993).
32. G. Stock, J. Chem. Phys. 103, 2888 (1995).
33. J. C. Tully and R. K. Preston, J. Chem. Phys. 55, 562 (1971).
34. W. H. Miller and T. F. George, J. Chem. Phys. 56, 5637 (1972).
35. J. C. Tully, J. Chem. Phys. 93, 1061 (1990).
36. M. F. Herman, J. Chem. Phys. 76, 2949 (1982).
37. F. J. Webster, P. J. Rossky, and R. A. Friesner, Comput. Phys. Commun. 63, 494 (1991).
38. S. Chapman, Adv. Chem. Phys. 82, 423 (1992).
39. D. F. Coker and L. Xiao, J. Chem. Phys. 102, 496 (1995).
40. P. Jungwirth and R. B. Gerber, J. Chem. Phys. 102, 6046 (1995).
41. T. J. Martinez, M. Ben-Nun, and R. D. Levine, J. Phys. Chem. 100, 7884 (1996).
42. A. Ferretti, A. Lami, and G. Villani, J. Chem. Phys. 106, 934 (1997).
43. C. C. Martens and J.-Y. Fang, J. Chem. Phys. 106, 4918 (1997).
44. R. Kapral and G. Ciccotti, J. Chem. Phys. 110, 8919 (1999).
45. See, e.g., the discussion in P. J. Kuntz, J. Chem. Phys. 95, 141 (1991).
46. P. Pechukas, Phys. Rev. 181, 174 (1969).
47. M. C. Gutzwiller, Chaos in Classical and Quantum Mechanics (Springer, New York, 1990).
48. F. J. Webster, E. T. Wang, P. J. Rossky, and R. A. Friesner, J. Chem. Phys. 100, 4835 (1994).
49. W. H. Miller and C. W. McCurdy, J. Chem. Phys. 69, 5163 (1978).
50. C. W. McCurdy, H.-D. Meyer, and W. H. Miller, J. Chem. Phys. 70, 3177 (1979).
51. H.-D. Meyer and W. H. Miller, J. Chem. Phys. 70, 3214 (1979).
52. H.-D. Meyer and W. H. Miller, J. Chem. Phys. 71, 2156 (1979).
53. L. M. Raff and D. L. Thompson, in Theory of Chemical Reaction Dynamics, edited by M. Baer (CRC, Boca Raton, FL, 1985), Vol. 3.
54. W. H. Miller, Adv. Chem. Phys. 25, 69 (1974).
55. G. Stock and M. Thoss, Phys. Rev. Lett. 78, 578 (1997).
56. M. Thoss and G. Stock, Phys. Rev. A 59, 64 (1999).
57. J. Schwinger, in Quantum Theory of Angular Momentum, edited by L. C. Biedenharn and H. V. Dam (Academic, New York, 1965).
58. J. R. Klauder, Phys. Rev. D 19, 2349 (1979).
59. X. Sun and W. H. Miller, J. Chem. Phys. 106, 916 (1997).
60. U. Müller and G. Stock, J. Chem. Phys. 108, 7516 (1998).
61. F. Grossmann, Phys. Rev. A 60, 1791 (1999).
62. V. S. Batista and W. H. Miller, J. Chem. Phys. 108, 498 (1998).
63. E. Coronado, V. S. Batista, and W. H. Miller, J. Chem. Phys. 112, 5566 (2000).
64. R. Schneider, W. Domcke, and H. Köppel, J. Chem. Phys. 92, 1045 (1990).
65. G. Stock, R. Schneider, and W. Domcke, J. Chem. Phys. 90, 7184 (1989).
66. G. Stock and W. Domcke, J. Chem. Phys. 93, 5496 (1990).
67. L. Seidner, G. Stock, A. L. Sobolewski, and W. Domcke, J. Chem. Phys. 96, 5298 (1992).
68. A. L. Sobolewski, C. Woywod, and W. Domcke, J. Chem. Phys. 98, 5627 (1993).
69. C. Woywod, W. Domcke, A. L. Sobolewski, and H.-J. Werner, J. Chem. Phys. 100, 1400 (1994).
70. G. Stock, C. Woywod, W. Domcke, T. Swinney, and B. S. Hudson, J. Chem. Phys. 103, 6851 (1995).
71. G. Stock and W. H. Miller, Chem. Phys. Lett. 197, 396 (1992).
72. U. Müller and G. Stock, J. Chem. Phys. 107, 6230 (1997).
73. U. Müller and G. Stock, J. Chem. Phys. 111, 77 (1999).
74. G. A. Worth, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 109, 3518 (1998).
75. G. A. Worth, H.-D. Meyer, and L. S. Cederbaum, Chem. Phys. Lett. 299, 451 (1999).
76. A. Raab, G. A. Worth, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 110, 936 (1999).
77. F. Dushinsky, Acta Physicochim. URSS 77, 551 (1936).
78. 2-absorption spectrum of pyrazine including temperature effects see, for example, A. Raab, I. Burghardt, and H.-D. Meyer, J. Chem. Phys. 111, 8759 (1999).
79. E. J. Heller, J. Chem. Phys. 75, 2923 (1981).
80. M. F. Herman and E. Kluk, Chem. Phys. 91, 27 (1984).
81. E. J. Heller, J. Chem. Phys. 94, 2723 (1991).
82. K. G. Kay, J. Chem. Phys. 100, 4377 (1994).
83. A. R. Walton and D. E. Manolopoulos, Mol. Phys. 87, 961 (1996).
84. M. Ovchinnikov and V. A. Apkarian, J. Chem. Phys. 108, 2277 (1998).
85. W. H. Miller, J. Chem. Phys. 53, 3578 (1970).
86. M. A. Sepulveda and F. Grossmann, Adv. Chem. Phys. 96, 191 (1996).
87. W. H. Miller, Faraday Discuss. 110, 1 (1998).
88. F. Grossmann, Comments At. Mol. Phys. 34, 243 (1999).
89. K. G. Kay, J. Chem. Phys. 101, 2250 (1994).
90. B. W. Spath and W. H. Miller, J. Chem. Phys. 104, 95 (1996).
91. M. F. Herman, Chem. Phys. Lett. 275, 445 (1997).
92. B. E. Guerin and M. F. Herman, Chem. Phys. Lett. 286, 361 (1998).
93. Y. Elran and K. G. Kay, J. Chem. Phys. 110, 8912 (1999).
94. V. S. Filinov, Nucl. Phys. B 271, 717 (1987).
95. N. Makri and W. H. Miller, Chem. Phys. Lett. 139, 10 (1987).
96. J. D. Doll, D. L. Freeman, and T. L. Beck, Adv. Chem. Phys. 78, 61 (1994).
97. H.-K. Hong and C. W. Jakobson, J. Chem. Phys. 68, 1170 (1978).
98. I. Suzaka, Y. Udagawa, and M. Ito, Chem. Phys. Lett. 64, 333 (1979).
99. Y. Udagawa, M. Ito, and I. Suzaka, Chem. Phys. 46, 237 (1980).
100. D. B. McDonald and S. A. Rice, J. Chem. Phys. 74, 4893 (1981).
101. J. Kommandeur, W. A. Majewski, W. L. Meerts, and D. W. Pratt, Annu. Rev. Phys. Chem. 38, 433 (1987).
102. A. Amirav, Chem. Phys. 126, 327 (1988).
103. K. K. Innes I. G. Ross, and W. R. Moomaw, J. Mol. Spectrosc. 132, 492 (1988).
104. For a discussion of the nonunitarity of the semiclassical approximation in the context of nonadiabatic dynamics see, for example, Ref. 56.
105. N. T. Maitra, J. Chem. Phys. 112, 531 (2000).
106. I. Yamazaki, T. Murao, T. Yamanaka, and K. Yoshihara, Faraday Discuss. 75, 395 (1983).
107. X. Sun, H. Wang, and W. H. Miller, J. Chem. Phys. 109, 7064 (1998).
108. M. Thoss and W. H. Miller (unpublished).
109. G. Stock and U. Müller, J. Chem. Phys. 111, 65 (1999).
110. For a discussion of the scaling of semiclassical IVR methods in the context of the calculation of Franck-Condon spectra, see, for example, M. L. Brewer, J. S. Hulme, and D. E. Manolopoulos, J. Chem. Phys. 106, 4832 (1997); M. L. Brewer, ibid. 111, 6168 (1999).
111. For a discussion of the scaling of semiclassical IVR methods in the context of the calculation of Franck-Condon spectra, see, for example, M. L. Brewer, J. S. Hulme, and D. E. Manolopoulos, J. Chem. Phys. 106, 4832 (1997); M. L. Brewer, ibid. 111, 6168 (1999).
112. N. Makri and K. Thompson, Chem. Phys. Lett. 291, 101 (1998).
113. X. Sun and W. H. Miller, J. Chem. Phys. 110, 6635 (1999).
114. K. Thompson and N. Makri, Phys. Rev. E 59, 4729 (1999).
115. H. Wang, M. Thoss, and W. H. Miller, J. Chem. Phys. 112, 47 (2000).