Quantum-classical dynamics of scattering processes in adiabatic and diabatic representations

Journal of Chemical Physics

Volumn 121, Issue 2, 2004, Pages 707-721

  Puzari, Panchanan ^a   Sarkar, Biplab ^a   Adhikari, Satrajit ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY GUWAHATI   (India)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; ELECTRONIC STRUCTURE; EQUATIONS OF MOTION; FAST FOURIER TRANSFORMS; FUNCTIONS; HAMILTONIANS; KINETIC ENERGY; MATRIX ALGEBRA; MOLECULAR DYNAMICS; PERTURBATION TECHNIQUES; SCATTERING;

DISCRETE VARIABLE REPRESENTATION (DVR); MOLECULAR SYSTEMS; NONADIABATIC PROCESSES; PARALLELIZATION;

QUANTUM THEORY;

EID: 3242684452     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1758700     Document Type: Article

References (92)

1. G. C. Schatz and M. A. Ratner, Quantum Mechanics in Chemistry (Prentice Hall, Englewood Cliffs, NJ, 1993).
2. E. J. Heller, J. Chem. Phys. 62, 1544 (1975).
3. S. Y. Lee and E. J. Heller, J. Chem. Phys. 76, 3035 (1982).
4. S. Y. Lee, Chem. Phys. 108, 451 (1986).
5. R. D. Coalson and M. Karplus, Chem. Phys. Lett. 90, 301 (1982).
6. H.-D. Meyer, Chem. Phys. 61, 365 (1981).
7. K. B. Møller and N. E. Henriksen, J. Chem. Phys. 105, 5037 (1996).
8. J. Kucar and H.-D. Meyer, J. Chem. Phys. 90, 5566 (1989).
9. D. Hsu and D. F. Coker, J. Chem. Phys. 96, 4266 (1992).
10. G. D. Billing, J. Chem. Phys. 107, 4286 (1997).
11. J. B. Delos, W. R. Thorson, and S. K. Knudson, Phys. Rev. A 6, 709 (1972).
12. J. B. Delos and W. R. Thorson, Phys. Rev. A 6, 720 (1972); 6, 728 (1972).
13. J. B. Delos and W. R. Thorson, Phys. Rev. A 6, 720 (1972); 6, 728 (1972).
14. J. B. Delos and W. R. Thorson, Phys. Rev. Lett. 28, 647 (1972).
15. G. D. Billing, Chem. Phys. Lett. 30, 391 (1975).
16. D. J. Diestler, J. Chem. Phys. 78, 2240 (1983).
17. Z. Kirson, R. B. Gerber, A. Nitzan, and M. A. Ratner, Surf. Sci. 137, 527 (1984); 151, 531 (1985).
18. Z. Kirson, R. B. Gerber, A. Nitzan, and M. A. Ratner, Surf. Sci. 137, 527 (1984); 151, 531 (1985).
19. L. J. Dunne, J. N. Murrell, and J. G. Stamper, Chem. Phys. Lett. 112, 497 (1984).
20. S. I. Sawada, A. Nitzan, and H. Metiu, Phys. Rev. B 32, 851 (1985).
21. Z. Kotler, E. Neria, and A. Nitzan, Comput. Phys. Commun. 63, 243 (1991).
22. M. Amarouche, F. X. Gadea, and J. Durup, Chem. Phys. 130, 145 (1989).
23. D. A. Micha, J. Chem. Phys. 78, 7138 (1983).
24. W. H. Miller and C. W. McCurdy, J. Chem. Phys. 69, 5163 (1978).
25. C. W. McCurdy, H. D. Meyer, and W. H. Miller, J. Chem. Phys. 70, 3177 (1979).
26. H. D. Meyer and W. H. Miller, J. Chem. Phys. 70, 3214 (1979); 71, 2156 (1979); 72, 2272 (1980).
27. H. D. Meyer and W. H. Miller, J. Chem. Phys. 70, 3214 (1979); 71, 2156 (1979); 72, 2272 (1980).
28. H. D. Meyer and W. H. Miller, J. Chem. Phys. 70, 3214 (1979); 71, 2156 (1979); 72, 2272 (1980).
29. J. C. Tully and R. K. Preston, J. Chem. Phys. 55, 562 (1971).
30. R. K. Preston and J. C. Tully, J. Chem. Phys. 54, 4297 (1971).
31. J. C. Tully, J. Chem. Phys. 93, 1061 (1990).
32. D. F. Coker and L. Xiao, J. Chem. Phys. 102, 496 (1995).
33. D. Kohen, F. H. Stillinger, and J. C. Tully, J. Chem. Phys. 109, 4713 (1998).
34. J. C. Tully, in Modem Methods for Multidimensional Dynamics Computation in Chemistry, edited by D. L. Thompson (World Scientific, Singapore, 1998).
35. R. P. Feynman and A. P. Hibbs, Quantum Mechanics and Path Integrals (McGraw-Hill, New York, 1965).
36. P. Pechukas, Phys. Rev. 181, 166 (1969); 181, 174 (1969).
37. P. Pechukas, Phys. Rev. 181, 166 (1969); 181, 174 (1969).
38. F. J. Webster, J. Schnitker, M. S. Friedrichs, R. A. Friesner, and P. J. Rossky, Phys. Rev. Lett. 66, 3172 (1991).
39. F. Webster, P. J. Rossky, and R. A. Friesner, Comput. Phys. Commun. 63, 494 (1991).
40. F. Webster, E. T. Wang, P. J. Rossky, and R. A. Friesner, J. Chem. Phys. 100, 4835 (1994).
41. S. Sawada and H. Metiu, J. Chem. Phys. 84, 6293 (1986); 84, 227 (1996).
42. S. Sawada and H. Metiu, J. Chem. Phys. 84, 6293 (1986); 84, 227 (1996).
43. R. D. Coalson, J. Chem. Phys. 86, 6823 (1987); J. Phys. Chem. 100, 7896 (1996).
44. R. D. Coalson, J. Chem. Phys. 86, 6823 (1987); J. Phys. Chem. 100, 7896 (1996).
45. T. J. Martinez, M. Ben-Nun, and R. D. Levine, J. Phys. Chem. 100, 7884 (1996); 101, 6389 (1997).
46. T. J. Martinez, M. Ben-Nun, and R. D. Levine, J. Phys. Chem. 100, 7884 (1996); 101, 6389 (1997).
47. T. J. Martinez, M. Ben-Nun, and G. Ashkenazi, J. Chem. Phys. 104, 2847 (1996).
48. M. Ben-Nun and T. J. Martinez, J. Chem. Phys. 108, 7244 (1998).
49. Y. Tanimura and S. Mukamel, J. Chem. Phys. 101, 3049 (1994).
50. W. H. Miller and T. F. George, J. Chem. Phys. 56, 5668 (1972).
51. J. Stine and R. A. Marcus, Chem. Phys. Lett. 15, 536 (1972).
52. K. Haug, D. W. Schwenke, D. G. Truhlar, Y. Zhang, J. Z. H. Zhang, and D. J. Kouri, J. Chem. Phys. 87, 1892 (1987).
53. G. C. Lynch, P. Halvick, D. G. Truhlar, B. C. Garrett, D. W. Schwenke, and D. J. Kouri, Z. Naturforsch., A: Phys. Sci. 44, 427 (1989).
54. Y.-C. Sun and G. A. Voth, J. Chem. Phys. 98, 7451 (1993).
55. S. E. Wonchoba and D. G. Truhlar, J. Chem. Phys. 99, 9637 (1993).
56. Y. Zeiri, G. Katz, R. Kosloff, M. S. Topaler, D. G. Truhlar, and J. C. Polanyi, Chem. Phys. Lett. 300, 523 (1999).
57. A. L. Kaledin and W. H. Miller, J. Chem. Phys. 118, 7174 (2003).
58. Y. Zheo and W. H. Miller, J. Chem. Phys. 117, 9605 (2002).
59. S. Adhikari and G. D. Billing, Chem. Phys. Lett. 305, 109 (1999).
60. S. Adhikari and G. D. Billing, J. Chem. Phys. 111, 48 (1999).
61. S. Adhikari and G. D. Billing, Chem. Phys. Lett. 309, 249 (1999).
62. S. Adhikari and G. D. Billing, J. Chem. Phys. 113, 1409 (2000).
63. G. D. Billing and S. Adhikari, Chem. Phys. Lett. 321, 197 (2000).
64. B. Barkakaty and S. Adhikari, J. Chem. Phys. 118, 5302 (2003).
65. D. J. Tannor, A. Besprozvannaya, and C. J. Williams, J. Chem. Phys. 96, 2998 (1992).
66. H. Guo, J. Chem. Phys. 96, 6629 (1992).
67. J. V. Lill, G. A. Parker, and J. C. Light, Chem. Phys. Lett. 89, 483 (1982).
68. R. W. Heather and J. C. Light, J. Chem. Phys. 79, 147 (1983).
69. J. V. Lill, Ph.D. thesis, University of Chicago, 1982.
70. J. C. Light, I. P. Hamilton, and J. V. Lill, J. Chem. Phys. 82, 1400 (1985).
71. Z. Bačić and J. C. Light, Annu. Rev. Phys. Chem. 40, 469 (1989).
72. D. Kosloff and R. Kosloff, J. Comput. Phys. 52, 35 (1983).
73. E. Sim and N. Makri, J. Chem. Phys. 102, 5616 (1995).
74. D. J. Kouri, X. Ma, W. Zhu, B. M. Petit, and D. K. Huffman, J. Phys. Chem. 96, 9622 (1992); Y. Huang, D. J. Kouri, M. Arnold, T. L. Marchioro II, and D. K. Hoffman, J. Chem. Phys. 99, 1028 (1993).
75. D. J. Kouri, X. Ma, W. Zhu, B. M. Petit, and D. K. Huffman, J. Phys. Chem. 96, 9622 (1992); Y. Huang, D. J. Kouri, M. Arnold, T. L. Marchioro II, and D. K. Hoffman, J. Chem. Phys. 99, 1028 (1993).
76. A. Donoso and C. C. Martens, J. Chem. Phys. 112, 3980 (2000).
77. M. D. Hack, A. M. Wensmann, D. G. Truhlaf, M. Ben-Nun, and T. J. Martinez, J. Chem. Phys. 115, 1172 (2001).
78. O. V. Prezhdo and P. J. Rossky, J. Chem. Phys. 107, 825 (1997).
79. M. Baer and R. Englman, Chem. Phys. Lett. 265, 105 (1996).
80. M. Baer, J. Chem. Phys. 107, 10662 (1997).
81. R. Baer, D. M. Charutz, R. Kosloff, and M. Baer, J. Chem. Phys. 105, 9141 (1996).
82. M. Baer and A. J. Beswick, Phys. Rev. A 19, 1559 (1979).
83. M. Baer and A. Alijah, Chem. Phys. Lett. 319, 489 (2000).
84. M. Baer, J. Phys. Chem. A 104, 3181 (2000).
85. S. Adhikari and G. D. Billing, J. Chem. Phys. 107, 6213 (1997).
86. S. Adhikari and G. D. Billing, Chem. Phys. Lett. 284, 31 (1998); 289, 219 (1998).
87. S. Adhikari and G. D. Billing, Chem. Phys. Lett. 284, 31 (1998); 289, 219 (1998).
88. S. Adhikari and G. D. Billing, J. Chem. Phys. 111, 40 (1999).
89. M. Baer, S. H. Lin, A. Alijah, S. Adhikari, and G. D. Billing, Phys. Rev. A 62, 032506 (2000).
90. S. Adhikari, G. D. Billing, A. Alijah, S. H. Lin, and M. Baer, Phys. Rev. A 62, 032507 (2000).
91. S. Adhikari and G. D. Billing, Adv. Chem. Phys. 124, 143 (2002).
92. P. A. M. Dirac, Proc. Cambridge Philos. Soc. 26, 376 (1930).