Nonadiabatic transition and energy relaxation dynamics in the photoisomerization of s-trans butadiene

Journal of Chemical Physics

Volumn 106, Issue 8, 1997, Pages 3159-3173

  Ito, Masakatsu ^a,b   Ohmine, Iwao ^b  

^a GRADUATE UNIVERSITY FOR ADVANCED STUDIES   (Japan)

^b NAGOYA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001368281     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473058     Document Type: Article

References (68)

1. B. S. Hudson, B. E. Kohler and K. Schulten, in Excited States, edited by E. C. Lim (Academic, New York, 1982), Vol. 6, p. 1.; G. Orlandi, F. Zerbetto, and M. Z. Zgierski, Chem. Rev. 91, 867 (1991).
2. B. S. Hudson, B. E. Kohler and K. Schulten, in Excited States, edited by E. C. Lim (Academic, New York, 1982), Vol. 6, p. 1.; G. Orlandi, F. Zerbetto, and M. Z. Zgierski, Chem. Rev. 91, 867 (1991).
3. M. Mimuro and T. Katoh, Pure Appl. Chem. 63, 123 (1991); R. R. Bierge, Biochim. Biophys. Acta 293, 1016 (1990); H. J. C. Jacobs and E. Havinga, in Advances in Photochemistry, edited by J. N. Pitts, Jr., G. S. Hammond, K. Gollnick, and D. Grosjean (Wiley, New York, 1979), Vol. 11, p. 305.
4. M. Mimuro and T. Katoh, Pure Appl. Chem. 63, 123 (1991); R. R. Bierge, Biochim. Biophys. Acta 293, 1016 (1990); H. J. C. Jacobs and E. Havinga, in Advances in Photochemistry, edited by J. N. Pitts, Jr., G. S. Hammond, K. Gollnick, and D. Grosjean (Wiley, New York, 1979), Vol. 11, p. 305.
5. M. Mimuro and T. Katoh, Pure Appl. Chem. 63, 123 (1991); R. R. Bierge, Biochim. Biophys. Acta 293, 1016 (1990); H. J. C. Jacobs and E. Havinga, in Advances in Photochemistry, edited by J. N. Pitts, Jr., G. S. Hammond, K. Gollnick, and D. Grosjean (Wiley, New York, 1979), Vol. 11, p. 305.
6. M. O. Trulson and R. A. Mathies, J. Phys. Chem. 94, 5741 (1990); D. L. Phillips et al., ibid. 97, 1800 (1993); X. Ci and A. B. Myers, J. Chem. Phys. 92, 4708 (1990); X. Ci and A. B. Myers, ibid. 96, 6433 (1992); C. C. Hayden and D. W. Chandler, ibid. 99, 7897 (1995); P. O. Anderson and T. Gillbro, ibid. 103, 2509 (1995); K. Ohta, Y. Naitoh, K. Saitow, K. Tominaga, N. Hirota, and K. Yoshihara, Chem. Phys. Lett. 256, 629 (1996).
7. M. O. Trulson and R. A. Mathies, J. Phys. Chem. 94, 5741 (1990); D. L. Phillips et al., ibid. 97, 1800 (1993); X. Ci and A. B. Myers, J. Chem. Phys. 92, 4708 (1990); X. Ci and A. B. Myers, ibid. 96, 6433 (1992); C. C. Hayden and D. W. Chandler, ibid. 99, 7897 (1995); P. O. Anderson and T. Gillbro, ibid. 103, 2509 (1995); K. Ohta, Y. Naitoh, K. Saitow, K. Tominaga, N. Hirota, and K. Yoshihara, Chem. Phys. Lett. 256, 629 (1996).
8. M. O. Trulson and R. A. Mathies, J. Phys. Chem. 94, 5741 (1990); D. L. Phillips et al., ibid. 97, 1800 (1993); X. Ci and A. B. Myers, J. Chem. Phys. 92, 4708 (1990); X. Ci and A. B. Myers, ibid. 96, 6433 (1992); C. C. Hayden and D. W. Chandler, ibid. 99, 7897 (1995); P. O. Anderson and T. Gillbro, ibid. 103, 2509 (1995); K. Ohta, Y. Naitoh, K. Saitow, K. Tominaga, N. Hirota, and K. Yoshihara, Chem. Phys. Lett. 256, 629 (1996).
9. M. O. Trulson and R. A. Mathies, J. Phys. Chem. 94, 5741 (1990); D. L. Phillips et al., ibid. 97, 1800 (1993); X. Ci and A. B. Myers, J. Chem. Phys. 92, 4708 (1990); X. Ci and A. B. Myers, ibid. 96, 6433 (1992); C. C. Hayden and D. W. Chandler, ibid. 99, 7897 (1995); P. O. Anderson and T. Gillbro, ibid. 103, 2509 (1995); K. Ohta, Y. Naitoh, K. Saitow, K. Tominaga, N. Hirota, and K. Yoshihara, Chem. Phys. Lett. 256, 629 (1996).
10. M. O. Trulson and R. A. Mathies, J. Phys. Chem. 94, 5741 (1990); D. L. Phillips et al., ibid. 97, 1800 (1993); X. Ci and A. B. Myers, J. Chem. Phys. 92, 4708 (1990); X. Ci and A. B. Myers, ibid. 96, 6433 (1992); C. C. Hayden and D. W. Chandler, ibid. 99, 7897 (1995); P. O. Anderson and T. Gillbro, ibid. 103, 2509 (1995); K. Ohta, Y. Naitoh, K. Saitow, K. Tominaga, N. Hirota, and K. Yoshihara, Chem. Phys. Lett. 256, 629 (1996).
11. M. O. Trulson and R. A. Mathies, J. Phys. Chem. 94, 5741 (1990); D. L. Phillips et al., ibid. 97, 1800 (1993); X. Ci and A. B. Myers, J. Chem. Phys. 92, 4708 (1990); X. Ci and A. B. Myers, ibid. 96, 6433 (1992); C. C. Hayden and D. W. Chandler, ibid. 99, 7897 (1995); P. O. Anderson and T. Gillbro, ibid. 103, 2509 (1995); K. Ohta, Y. Naitoh, K. Saitow, K. Tominaga, N. Hirota, and K. Yoshihara, Chem. Phys. Lett. 256, 629 (1996).
12. M. O. Trulson and R. A. Mathies, J. Phys. Chem. 94, 5741 (1990); D. L. Phillips et al., ibid. 97, 1800 (1993); X. Ci and A. B. Myers, J. Chem. Phys. 92, 4708 (1990); X. Ci and A. B. Myers, ibid. 96, 6433 (1992); C. C. Hayden and D. W. Chandler, ibid. 99, 7897 (1995); P. O. Anderson and T. Gillbro, ibid. 103, 2509 (1995); K. Ohta, Y. Naitoh, K. Saitow, K. Tominaga, N. Hirota, and K. Yoshihara, Chem. Phys. Lett. 256, 629 (1996).
13. H. Petek, A. J. Bell, R. L. Christensen, and K. Yoshihara, J. Chem. Phys. 96, 2412 (1992); H. Petek, A. J. Bell, K. Yoshihara, B. A. Tounge, and R. L. Christensen, ibid. 98, 3777 (1993).
14. H. Petek, A. J. Bell, R. L. Christensen, and K. Yoshihara, J. Chem. Phys. 96, 2412 (1992); H. Petek, A. J. Bell, K. Yoshihara, B. A. Tounge, and R. L. Christensen, ibid. 98, 3777 (1993).
15. B. E. Kohler, Chem. Rev. 93, 41 (1993).
16. W. M. Gelbart, K. F. Freed, and S. A. Rice, J. Chem. Phys. 52, 2460 (1970).
17. B. Bagchi, G. R. Fleming, and D. W. Oxtoby, J. Chem. Phys. 78, 7375 (1983).
18. A. Warshel, Z. T. Chu, and J. K. Hwang, Chem. Phys. 158, 303 (1991).
19. G. J. M. Dormans, G. C. Groenenboo, and H. M. Buck, J. Chem. Phys. 86, 4895 (1987).
20. M. Perisco, J. Am. Chem. Soc. 102, 7839 (1980).
21. L. Seiner and W. Domcke, Chem. Phys. 186, 27 (1994); H. Köppel, W. Domcke, and L. S. Cederbaum, Advan. Chem. Phys. 57, 59 (1984); R. Schneider, W. Domcke, and H. Köppel, J. Chem. Phys. 92, 1045 (1990).
22. L. Seiner and W. Domcke, Chem. Phys. 186, 27 (1994); H. Köppel, W. Domcke, and L. S. Cederbaum, Advan. Chem. Phys. 57, 59 (1984); R. Schneider, W. Domcke, and H. Köppel, J. Chem. Phys. 92, 1045 (1990).
23. L. Seiner and W. Domcke, Chem. Phys. 186, 27 (1994); H. Köppel, W. Domcke, and L. S. Cederbaum, Advan. Chem. Phys. 57, 59 (1984); R. Schneider, W. Domcke, and H. Köppel, J. Chem. Phys. 92, 1045 (1990).
24. M. Aoyagi, Y. Osamura, and S. Iwata, J. Chem. Phys. 83, 1140 (1985).
25. F. Zerbetto and M. Z. Zgierski, J. Chem. Phys. 93, 1235 (1990).
26. M. Olivucci, I. N. Ragazos, F. Bernardi, and M. A. Robb, J. Am. Chem. Soc. 115, 3710 (1993).
27. P. Celani, F. Bernardi, M. Olivucci, and M. A. Robb, J. Chem. Phys. 102, 5733 (1995).
28. I. Ohmine, J. Chem. Phys. 83, 2348 (1985).
29. J. P. Malrieu and D. Maynau, J. Am. Chem. Soc. 104, 3021 (1982); D. Maynau and J.P. Malrieu, ibid. 104, 3029 (1982).
30. J. P. Malrieu and D. Maynau, J. Am. Chem. Soc. 104, 3021 (1982); D. Maynau and J.P. Malrieu, ibid. 104, 3029 (1982).
31. M. Said, D. Maynau, J. P. Malrieu, and M. A. G. Bach, J. Am. Chem. Soc. 106, 571 (1984); M. Said, D. Maynau, and J. P. Malrieu, ibid. 106, 580 (1984).
32. M. Said, D. Maynau, J. P. Malrieu, and M. A. G. Bach, J. Am. Chem. Soc. 106, 571 (1984); M. Said, D. Maynau, and J. P. Malrieu, ibid. 106, 580 (1984).
33. G. Treboux, D. Maynau, and J. P. Malrieu, J. Phys. Chem. 99, 6417 (1995).
34. P. Durand and J. P. Malrieu, Adv. Chem. Phys. 76, 321 (1987).
35. A. Warshel in Modern Theoretical Chemistry, edited by G. A. Segal (Plenum, New York, 1979), Vol. 7, p. 13.
36. F. Bernardi, M. Olivucci, J. J. W. McDouall, and M. A. Robb, J. Chem. Phys. 89, 6365 (1988).
37. F. Bernardi, S. De, M. Olivucci, and M. A. Robb, J. Am. Chem. Soc. 112, 1737 (1990).
38. F. Bernardi, M. Olivucci, and M. A. Robb, J. Am. Chem. Soc. 114, 1606 (1992).
39. B. R. Smith, M. J. Bearpark, M. A. Robb, F. Bernardi, and M. Olivucci, Chem. Phys. Lett. 242, 27 (1995).
40. M. J. Bearpark, F. Bernardi, S. Clifford, M. Olivucci, M. A. Robb, B. R. Smith, and T. Vreven, J. Am. Chem. Soc. 118, 169 (1996).
41. P. Celani, M. Gravelli, S. Ottani, F. Bernardi, M. A. Robb, and M. Olivucci, J. Am. Chem. Soc. 117, 11584 (1995).
42. V. Vaida, Acc. Chem. Res. 19, 114 (1986); J. B. Snow, Ph.D. thesis, Wesleyan University, 1980; R. M. Gavin, Jr., S. Risemberg, and S.A. Rice, J. Chem. Phys. 58, 3160 (1973).
43. V. Vaida, Acc. Chem. Res. 19, 114 (1986); J. B. Snow, Ph.D. thesis, Wesleyan University, 1980; R. M. Gavin, Jr., S. Risemberg, and S.A. Rice, J. Chem. Phys. 58, 3160 (1973).
44. V. Vaida, Acc. Chem. Res. 19, 114 (1986); J. B. Snow, Ph.D. thesis, Wesleyan University, 1980; R. M. Gavin, Jr., S. Risemberg, and S.A. Rice, J. Chem. Phys. 58, 3160 (1973).
45. A. Warshal and M. Karplus, J. Am. Chem. Soc. 94, 5612 (1972); A. C. Lasaga, R. J. Aerni, and M. Karplus, J. Chem. Phys. 73, 5230 (1980).
46. A. Warshal and M. Karplus, J. Am. Chem. Soc. 94, 5612 (1972); A. C. Lasaga, R. J. Aerni, and M. Karplus, J. Chem. Phys. 73, 5230 (1980).
47. R. Pauncz, Spin Eigenfunctions Construction and Use (Plenum, New York, 1979).
48. N. L. Allinger, J. Am. Chem. Soc. 99, 8127 (1977); J. T. Sprague, J. C. Tai, Y. Yuh, and N. L. Allinger, J. Comput. Chem. 8, 581 (1987); N. L. Allinger, Y. H. Yuh, and J.-H. Lii, J. Am. Chem. Soc. 111, 8551 (1989).
49. N. L. Allinger, J. Am. Chem. Soc. 99, 8127 (1977); J. T. Sprague, J. C. Tai, Y. Yuh, and N. L. Allinger, J. Comput. Chem. 8, 581 (1987); N. L. Allinger, Y. H. Yuh, and J.-H. Lii, J. Am. Chem. Soc. 111, 8551 (1989).
50. N. L. Allinger, J. Am. Chem. Soc. 99, 8127 (1977); J. T. Sprague, J. C. Tai, Y. Yuh, and N. L. Allinger, J. Comput. Chem. 8, 581 (1987); N. L. Allinger, Y. H. Yuh, and J.-H. Lii, J. Am. Chem. Soc. 111, 8551 (1989).
51. A. K. Rappé, C. J. Casewit, K. S. Colwell, W. A. Goddard III, and W. M. Skiff, J. Am. Chem. Soc. 114, 10 024 (1992).
52. W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Mertz, Jr., D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. CaldWell, and P. A. Kollman, J. Am. Chem. Soc. 117, 5179 (1995).
53. J. C. Tully, J. Chem. Phys. 93, 1061 (1990).
54. W. H. Miller and T. F. George, J. Chem. Phys. 56, 5637 (1972).
55. M. F. Herman, J. Chem. Phys. 81, 754 (1984).
56. S. Hammes-Schiffer and J. C. Tully, J. Chem. Phys. 101, 4657 (1994).
57. M. D. Feit, J. A. Fleck, Jr., and A. Steiger, J. Comput. Phys. 47, 412 (1982).
58. M. D. Feit and J. A. Fleck, J. Chem. Phys. 78, 301 (1982).
59. M. D. Feit and J. A. Fleck, J. Chem. Phys. 80, 2578 (1984).
60. F. Webster, P. J. Rossky, and R. A. Friesner, Comput. Phys. Commun. 63, 494 (1991).
61. T. H. Dunning and P. J. Hay, in Methods of Modern Theoretical Chemistry, edited by H. F. Schaefer (Plenum, New York, 1977), Vol. 3, pp. 1-27.
62. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almolöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, and P. R. Taylor; H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985); P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985); H.-J. Werner and W. Meyer, J. Chem. Phys. 73, 2342 (1980); ibid. 74, 5794 (1981); H.-J. Werner, Adv. Chem. Phys. LXIX, 1 (1987).
63. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almolöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, and P. R. Taylor; H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985); P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985); H.-J. Werner and W. Meyer, J. Chem. Phys. 73, 2342 (1980); ibid. 74, 5794 (1981); H.-J. Werner, Adv. Chem. Phys. LXIX, 1 (1987).
64. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almolöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, and P. R. Taylor; H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985); P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985); H.-J. Werner and W. Meyer, J. Chem. Phys. 73, 2342 (1980); ibid. 74, 5794 (1981); H.-J. Werner, Adv. Chem. Phys. LXIX, 1 (1987).
65. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almolöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, and P. R. Taylor; H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985); P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985); H.-J. Werner and W. Meyer, J. Chem. Phys. 73, 2342 (1980); ibid. 74, 5794 (1981); H.-J. Werner, Adv. Chem. Phys. LXIX, 1 (1987).
66. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almolöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, and P. R. Taylor; H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985); P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985); H.-J. Werner and W. Meyer, J. Chem. Phys. 73, 2342 (1980); ibid. 74, 5794 (1981); H.-J. Werner, Adv. Chem. Phys. LXIX, 1 (1987).
67. GAUSSIAN 94, Revision B.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh, Pennsylvania, 1995.
68. T. Nakagawa and Y. Oyanagi, in Recent Developments in Statistical Inference and Data Analysis, edited by K. Matusita (North-Holland, Amsterdam, 1980), pp. 221-225.