Diabatic approach to the close-coupling wave packet method in reactive scattering

Journal of Chemical Physics

Volumn 105, Issue 19, 1996, Pages 8639-8652

  Caratzoulas, Stavros ^a   Jackson, Bret ^a  

^a UNIVERSITY OF MASSACHUSETTS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CHEMICAL REACTIONS; EIGENVALUES AND EIGENFUNCTIONS; ELECTRON SCATTERING; ELECTRON TUNNELING; EQUATIONS OF MOTION; HYDROGEN; MOLECULAR VIBRATIONS; NUMERICAL METHODS; THREE DIMENSIONAL;

ADIABATIC QUANTUM REACTIVE SCATTERING; CLOSE COUPLING WAVE PACKET METHOD; HARTREE APPROXIMATION; NUCLEAR MOTION; POTENTIAL ENERGY SURFACES; TIME DEPENDENT SCHRODINGER EQUATION;

QUANTUM THEORY;

EID: 0030287390     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472645     Document Type: Article

References (64)

1. W. H. Miller, Annu. Rev. Phys. Chem. 41, 245 (1990);
2. D. E. Manolopoulos and D. C. Clary, Annu. Rep. C. R. Soc. Chem. 86, 95 (1989).
3. D. C. Clary, J. Chem. Phys. 98, 10678 (1994) and references therein.
4. A. Kuppermann and P. G. Hipes, J. Chem. Phys. 84, 5692 (1986);
5. P. G. Hipes and A. Kuppermann, Chem. Phys. Lett. 133, l (1987);
6. G. A. Parker, R. T Pack, B. J. Archer, and R. B. Walker, Chem. Phys. Lett., ibid. 137, 564 (1987);
7. R. T Pack and G. A. Parker, J. Chem. Phys. 87, 3888 (1987);
8. G. C. Schatz, Chem. Phys. Lett. 150, 92 (1988);
9. G. C. Schatz, Chem. Phys. Lett. 151, 409 (1988);
10. M. Mishra, J. Linderberg and Y. Ohm, Chem. Phys. Lett., ibid. 111, 439 (1984).
11. W. H. Miller and B. M. D. D. Jansen op de Haar, J. Chem. Phys. 86, 6213 (1987);
12. J. Z. H. Zhang S-I Chu and W. H. Miller, J. Chem. Phys., ibid. 88, 6233 (1988);
13. J. Z. H. Zhang S-I Chu and W. H. Miller, J. Chem. Phys. 89, 4454 (1988);
14. D. E. Manolopoulos and R. E. Wyatt, Chem. Phys. Lett. 152, 23 (1988);
15. D. E. Manolopoulos, M. D'Mello, and R. E. Wyatt, J. Chem. Phys. 91, 6096 (1989);
16. D. G. Truhlar, D. W. Schwenke, and D. J. Kouri, J. Phys. Chem. 94, 7346 (1990).
17. R. G. Newton, Scattering Theory of Particles and Waves (Springer, New York, 1982).
18. R. Kosloff and D. Kosloff, J. Chem. Phys. 79, 1823 (1983);
19. R. Kosloff, J. Phys. Chem. 92, 2087 (1988).
20. M. D. Feit, J. A. Fleck, and A. J. Steiger, J. Comput. Phys. 47, 412 (1982);
21. M. D. Feit and J. A. Fleck, J. Chem. Phys. 78, 301 (1983).
22. (a) R. B. Gerber, V. Bush, and M. A. Ratner, J. Chem. Phys. 77, 3022 (1982);
23. (b) V. Bush, R. B. Gerber, and M. A. Ratner, Chem. Phys. Lett. 101, 44 (1983);
24. R. B. Gerber, V. Bush, and M. A. Ratner, Chem. Phys. Lett., ibid. 91, 173 (1982);
25. G. C. Schatz, V. Bush, M. A. Ratner, and R. B. Gerber, J. Chem. Phys. 79, 1808 (1983).
26. P. A. M. Dirac, Proc. Cambridge Philos. Soc. 26, 376 (1930).
27. R. Alimi and R. B. Gerber, Phys. Rev. Lett. 64, 1453 (1990).
28. N. Makri and W. H. Miller, J. Chem. Phys. 87, 5781 (1987);
29. R. Kosloff, J. Chem. Phys., ibid. 92, 2087 (1988);
30. A. D. Hammerich, R. Kosloff, and M. A. Ratner, Chem. Phys. Lett. 171, 97 (1990).
31. H.-D. Meyer, U. Manthe, and L. S. Cederbaum, Chem. Phys. Lett. 165, 73 (1990);
32. U. Manthe, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 97, 3199, 9062 (1992)
33. R. C. Mowrey and D. J. Kouri, Chem. Phys. Lett. 119, 285 (1985);
34. J. Chem. Phys. 84, 6466 (1986);
35. Y. Sun, R. C. Mowrey, and D. J. Kouri, J. Chem. Phys., ibid. 87, 339 (1987);
36. Y. Sun, R. S. Judson, and D. J. Kouri, J. Chem. Phys., ibid. 90, 241 (1989).
37. G. R. Darling and S. Holloway, J. Chem. Phys. 101, 3268 (1994);
38. R. C. Mowrey, J. Chem. Phys., ibid. 99, 7049 (1993).
39. R. Kosloff and C. Cerjan, J. Chem. Phys. 81, 3722 (1984);
40. D. Neuhauser and M. Baer, J. Chem. Phys., ibid. 90, 4351 (1989).
41. D. Neuhauser and M. Baer, J. Chem. Phys. 91, 4651 (1989);
42. D. Neuhauser, M. Baer, R. S. Judson, and D. J. Kouri, J. Chem. Phys., ibid. 90, 5882 (1989);
43. D. Neuhauser, M. Baer, R. S. Judson, and D. J. Kouri, J. Chem. Phys. 93, 312 (1990);
44. D. Neuhauser, J. Chem. Phys., ibid. 93, 7836 (1990);
45. D. Neuhauser, M. Baer, R. S. Judson, and D. J. Kouri, Chem. Phys. Lett. 169, 372 (1990).
46. M. Baer, Chem. Phys. Lett. 35, 112 (1975);
47. Chem. Phys. 15, 49 (1976);
48. Z. H. Top and M. Baer, J. Chem. Phys. 66, 1363 (1977);
49. Chem. Phys. 25, 1 (1977);
50. M. Baer, Mol. Phys. 35, 1637 (1978).
51. G. C. Schatz and J. Ross, J. Chem. Phys. 66, 1021, 1037 (1977);
52. C. L. Vilá, J. L. Kinsey, J. Ross, and G. C. Schatz, J. Chem. Phys., ibid. 70, 2414 (1979);
53. S. Mukamel and J. Ross, J. Chem. Phys., ibid. 66, 3759 (1977);
54. K. H. Fung and K. F. Freed, Chem. Phys. Lett. 30, 249 (1978);
55. I. P. Dillon and L. Eno, J. Chem. Phys. 83, 5696 (1985);
56. T. R. Horn and L. Eno, J. Chem. Phys., ibid. 85, 2631 (1986);
57. J. C. Peploski and L. Eno, J. Chem. Phys., ibid. 95, 895 (1991).
58. S. Shin and J. C. Light, J. Chem. Phys. 101, 2836 (1994).
59. C. M. Hedenäs and M. Persson, Phys. Rev. B 45, 11273 (1992).
60. R. N. Porter and M. Karplus, J. Chem. Phys. 40, 1105 (1964).
61. B. Liu, J. Chem. Phys. 58, 1925 (1973);
62. B. Liu and P. Siegbahn, J. Chem. Phys., ibid. 68, 2457 (1978).
63. R. D. Levine, Quantum Mechanics of Molecular Rate Processes (Oxford University Press, Oxford, 1969).
64. B. Jackson and M. Persson, J. Chem. Phys. 96, 2378 (1992).