An evaluation of the semiclassical Herman-Kluk (HK) propagator for molecule-surface reactive scattering

Journal of Chemical Physics

Volumn 112, Issue 2, 2000, Pages 992-1001

  McCormack, Drew A ^a  

^a LEIDEN UNIVERSITY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0011688414     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.480623     Document Type: Article

References (45)

1. M. F. Herman and E. Kluk, Chem. Phys. 91, 27 (1984).
2. E. Kluk, M. F. Herman, and H. L. Davis, J. Chem. Phys. 84, 326 (1986).
3. M. F. Herman, J. Chem. Phys. 85, 2069 (1986).
4. E. J. Heller, J. Chem. Phys. 75, 2923 (1981).
5. J. H. van Vleck, Proc. Natl. Acad. Sci. USA 14, 178 (1928).
6. K. G. Kay, J. Chem. Phys. 100, 4432 (1994).
7. K. G. Kay, J. Chem. Phys. 100, 4377 (1994).
8. K. G. Kay, J. Chem. Phys. 101, 2250 (1994).
9. A. R. Walton and D. E. Manolopoulos, Chem. Phys. Lett. 244, 448 (1995).
10. A. R. Walton and D. E. Manolopoulos, Mol. Phys. 87, 961 (1996).
11. M. L. Brewer, J. S. Hulme, and D. E. Manolopoulos, J. Chem. Phys. 106, 4832 (1997).
12. E. J. Heller, J. Chem. Phys. 94, 2723 (1991).
13. M. F. Herman, Chem. Phys. Lett. 275, 445 (1997).
14. B. E. Guerin and M. F. Herman, Chem. Phys. Lett. 286, 361 (1998).
15. V. S. Filinov, Nucl. Phys. B 271, 717 (1986).
16. V.A. Mandelshtam and M. Ovchinnikov, J. Chem. Phys. 108, 9206 (1998).
17. F. Grossmann, Chem. Phys. Lett. 262, 470 (1996).
18. S. Garashchuk, F. Grossmann, and D. Tannor, J. Chem. Soc., Faraday Trans. 93, 781 (1997).
19. F. Grossmann, V. A. Mandelshtam, H. S. Taylor, and J. S. Briggs, Chem. Phys. Lett. 279, 355 (1997).
20. F. Grossmann and A. L. Xavier, Phys. Lett. A 243, 243 (1998).
21. Y. Elran and K. G. Kay, J. Chem. Phys. 110, 3653 (1999).
22. Y. Elran and K. G. Kay, J. Chem. Phys. 110, 8912 (1999).
23. X. Sun and W. H. Miller, J. Chem. Phys. 108, 8870 (1998).
24. S. Garashchuk and D. Tannor, Chem. Phys. Lett. 262, 477 (1996).
25. S. Garashchuk and D. J. Tannor, J. Chem. Phys. 109, 3028 (1998).
26. S. Garashchuk and D. J. Tannor, Phys. Chem. Chem. Phys. 1, 1081 (1999).
27. M. Ovchinnikov and V. A. Apkarian, J. Chem. Phys. 108, 2277 (1998).
28. G. R. Darling and S. Holloway, Rep. Prog. Phys. 58, 1595 (1995).
29. A. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes in FORTRAN 77, 2nd ed. (Cambridge University Press, New York, 1992).
30. S. K. Gray and D. E. Manolopoulos, J. Chem. Phys. 104, 7099 (1996).
31. D. Neuhauser, M. Baer, R. S. Judson, and D. J. Kouri, Comput. Phys. Commun. 63, 460 (1991).
32. D. H. Zhang and J. Z. H. Zhang, J. Chem. Phys. 101, 1146 (1994).
33. G. Wiesenekker, G. J. Kroes, and E. J. Baerends, J. Chem. Phys. 104, 7344 (1996).
34. G. Wiesenekker, G. J. Kroes, E. J. Baerends, and R. C. Mowrey, J. Chem. Phys. 102, 3873 (1995); 103, 5168 (1995).
35. G. Wiesenekker, G. J. Kroes, E. J. Baerends, and R. C. Mowrey, J. Chem. Phys. 102, 3873 (1995); 103, 5168 (1995).
36. G. J. Kroes, G. Wiesenekker, E. J. Baerends, and R. C. Mowrey, Phys. Rev. B 53, 10397 (1996).
37. W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965).
38. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
39. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
40. P. E. Gill and G. R. Miller, Comput. J. (UK) 15, 80 (1972).
41. P. J. Davis and P. Rabinowitz, Methods of Numerical Integration, 2nd ed. (Academic, Orlando, 1984).
42. G. J. Kroes, G. Wiesenekker, E. J. Baerends, R. C. Mowrey, and D. Neuhauser, J. Chem. Phys. 105, 5979 (1996).
43. D. A. McCormack and G. J. Kroes, Chem. Phys. Lett. 296, 515 (1998).
44. D. A. McCormack and G. J. Kroes, Phys. Chem. Chem. Phys. 6, 1359 (1999).
45. K. G. Kay, J. Chem. Phys. 107, 2313 (1997).