Phase corrected higher-order expression for surface hopping transition amplitudes in nonadiabatic scattering problems

Journal of Chemical Physics

Volumn 119, Issue 21, 2003, Pages 11048-11057

  Moody, Michael P ^a   Ding, F ^a   Herman, Michael F ^a  

^a Tulane University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; ELECTRON ENERGY LEVELS; HAMILTONIANS; INTEGRATION; INTERFACES (MATERIALS); MATHEMATICAL TRANSFORMATIONS; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; QUANTUM THEORY; RUNGE KUTTA METHODS; SURFACES; WAVEFRONTS;

FLUX CONSERVING TRANSFORMATIONS; MULTISURFACE PROBLEMS; NONADIABATIC SCATTERING PROBLEMS; PHASE CORRECTED HIGHER ORDER EXPRESSION; QUANTUM MECHANICAL CALCULATIONS; SCHRODINGER EQUATION; SURFACE HOPPING TRANSITION;

ELECTRON TRANSITIONS;

EID: 0347410849     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1622662     Document Type: Article

References (32)

1. N. Levine, Quantum Chemistry (Allyn and Bacon, Boston, 1983).
2. W. H. Miller, Adv. Chem. Phys. 25, 69 (1974)
3. 30, 77 (1975).
4. E. J. Heller, Acc. Chem. Res. 14, 368 (1981).
5. M. F. Herman, Annu. Rev. Phys. Chem. 45, 83 (1994).
6. Modern Theoretical Chemistry, edited by W. H. Miller (Plenum, New York, 1976), Vols. III and IV.
7. W. R. Thorson, J. B. Delos, and S. A. Boorstein, Phys. Rev. A 4, 1052 (1971).
8. J. B. Delos, W. R. Thorson, and S. K. Krudson, Phys. Rev. A 6, 709 (1972).
9. J. B. Delos and W. R. Thorson, Phys. Rev. A 6, 720, 728 (1972).
10. G. D. Billing, J. Chem. Phys. 99, 5849 (1993).
11. P. Pechukas, Phys. Rev. 181, 166 (1969).
12. H.-D. Meyer and W. H. Miller, J. Chem. Phys. 70, 3214 (1979).
13. W. H. Miller and T. F. George, J. Chem. Phys. 56, 5637 (1972).
14. R. K. Preston and J. C. Tully, J. Chem. Phys. 54, 4297 (1971).
15. J. C. Tully and R. K. Preston, J. Chem. Phys. 55, 562 (1971).
16. J. R. Laing and K. F. Freed, Chem. Phys. 19, 91 (1977).
17. M. F. Herman, J. Chem. Phys. 76, 2949 (1982).
18. M. F. Herman, J. Chem. Phys. 79, 2771 (1983).
19. M. F. Herman, J. Chem. Phys. 81, 754 (1984).
20. M. F. Herman, J. Chem. Phys. 81, 764 (1984).
21. M. F. Herman, J. Chem. Phys. 82, 3666 (1985).
22. J. C. Tully, J. Chem. Phys. 93, 1061 (1990).
23. M. F. Herman, J. Chem. Phys. 110, 4141 (1999).
24. M. F. Herman, J. Chem. Phys. 111, 10427 (1999).
25. G. Yang and M. F. Herman, J. Phys. Chem. B 105, 6562 (2001).
26. H. Bremmer, Physica (Utrecht) 15, 593 (1949)
27. Commun. Pure Appl. Math. 4, 105 (1951).
28. S. Hammes-Schiffer and J. C. Tully, J. Chem. Phys. 101, 4657 (1994).
29. J. C. Tully, J. Chem. Phys. 93, 1061 (1990).
30. J.-Y. Fang and S. Hammes-Schiffer, J. Chem. Phys. 107, 8933 (1997).
31. J.-Y. Fang and S. Hammes-Schiffer, J. Chem. Phys. 110, 11166 (1999).
32. P. Bala, B. Lesyng, and J. A. McCammon, Chem. Phys. 180, 271 (1994).