Avoiding long propagation times in wave packet calculations on scattering with resonances: A hybrid approach involving the Lanczos method

Journal of Chemical Physics

Volumn 105, Issue 20, 1996, Pages 9104-9114

  Kroes, Geert Jan ^a   Neuhauser, Daniel ^b  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000730433     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472744     Document Type: Article

References (72)

1. M. D. Feit, J. A. Fleck, Jr., and A. Steiger, J. Comput. Phys. 47, 412 (1982).
2. D. Kosloff and R. Kosloff, J. Comput. Phys. 52, 35 (1983).
3. H. Tal-Ezer and R. Kosloff, J. Chem. Phys. 81, 3967 (1984).
4. T. J. Park and J. C. Light, J. Chem. Phys. 85, 5870 (1986).
5. D. Neuhauser, J. Chem. Phys. 95, 4927 (1991).
6. D. Neuhauser and M. Baer, J. Phys. Chem. 93, 2872 (1989).
7. D. Neuhauser and M. Baer, J. Chem. Phys. 91, 4651 (1989).
8. H. F. Bowen, D. J. Kouri, R. C. Mowrey, A. T. Yinnon, and R. B. Gerber, J. Chem. Phys. 99, 704 (1993).
9. D. Neuhauser, R. S. Judson, D. J. Kouri, D. E. Adelman, N. E. Shafer, D. A. V. Kliner, and R. N. Zare, Science 257, 519 (1992).
10. D. Neuhauser, J. Chem. Phys. 100, 9272 (1994).
11. D. H. Zhang and J. Z. H. Zhang, J. Chem. Phys. 101, 1146 (1994).
12. D. G. Truhlar and A. Kuppermann, J. Chem. Phys. 52, 3841 (1970)
13. R. D. Levine and S. F. Wu, Chem. Phys. Lett. 11, 557 (1971).
14. D. G. Truhlar, Ed., Resonances in Electron-Molecule Scattering, van der Waals complexes, and Reactive Chemical Dynamics (American Chemical Society, Washington, D.C., 1984).
15. G. J. Kroes and D. Neuhauser, J. Chem. Phys. (in press).
16. V. A. Mandelshtam and H. S. Taylor, J. Chem. Phys. 102, 7390 (1995).
17. D. Neuhauser, J. Chem. Phys. 100, 5076 (1994).
18. M. R. Wall and D. Neuhauser, J. Chem. Phys. 102, 8011 (1995).
19. J. W. Pang and D. Neuhauser, Chem. Phys. Lett. 252, 173 (1996).
20. W. Zhu, Y. Huang, D. J. Kouri, C. Chandler, and D. K. Hoffman, Chem. Phys. Lett. 217, 73 (1994).
21. Y. Wang, T. Carrington, Jr., and G. C. Corey, Chem. Phys. Lett. 228, 144 (1994).
22. K. Takatsuka and N. Hashimoto, J. Chem. Phys. 103, 6057 (1995).
23. T. P. Grozdanov, V. A. Mandelshtam, and H. S. Taylor, J. Chem. Phys. 103, 7990 (1995).
24. V. A. Mandelshtam, T. P. Grozdanov, and H. S. Taylor, J. Chem. Phys. 103, 10074 (1995).
25. B. Liu, J. Chem. Phys. 58, 1925 (1973);
26. P. Siegbahn and B. Liu, J. Chem. Phys. ibid. 68, 2457 (1978);
27. D. G. Truhlar and C. J. Horowitz, J. Chem. Phys. ibid. 68, 2466 (1978);
28. D. G. Truhlar and C. J. Horowitz, J. Chem. Phys. 71, 1514(E) (1979);
29. B. R. Johnson, J. Chem. Phys. ibid. 74, 754 (1981).
30. C. Lanczos, J. Res. Natl. Bur. Stand. 45, 255 (1950).
31. H. Kono, Chem. Phys. Lett. 214, 137 (1993).
32. S. K. Gray, J. Chem. Phys. 96, 6543 (1992).
33. K. F. Milfeld and N. Moiseyev, Chem. Phys. Lett. 130, 145 (1986).
34. C. Iung and C. Leforestier, J. Chem. Phys. 90, 3198 (1989).
35. R. A. Friesner, J. A. Bentley, M. Menou, and C. Leforestier, J. Chem. Phys. 99, 324 (1993).
36. P.-N. Roy and T. Carrington, Jr., J. Chem. Phys. 103, 5600 (1995).
37. T. Ericsson and A. Ruhe, Math. Comp. 35, 1251 (1980).
38. F. Webster, P. J. Rossky, and R. A. Friesner, Comp. Phys. Comm. 63, 494 (1991).
39. S. Dallwig, N. Fahrer, C. Schlier, Chem. Phys. Lett. 191, 69 (1992).
40. C. Leforestier, K. Yamashita, and N. Moiseyev, J. Chem. Phys. 103, 8468 (1995).
41. R. E. Wyatt, Adv. Chem. Phys. 73, 231 (1989).
42. R. W. Freund, SIAM J. Sci. Stat. Comput. 13, 425 (1992).
43. H. O. Karlsson, J. Chem. Phys. 103, 4914 (1995).
44. G. C. Groenenboom and D. T. Colbert, J. Chem. Phys. 99, 9681 (1993).
45. G. Wiesenekker, G. J. Kroes, and E. J. Baerends, J. Chem. Phys. 104, 7344 (1996).
46. G. J. Kroes, G. Wiesenekker, E. J. Baerends, and R. C. Mowrey, Phys. Rev. B 53, 10397, 1996.
47. G. G. Balint-Kurti, R. N. Dixon, and C. C. Marston, J. Chem. Soc. Faraday Trans. 86, 1741 (1990);
48. Int. Rev. Phys. Chem. 11, 317 (1992).
49. R. C. Mowrey and G. J. Kroes, J. Chem. Phys. 103, 1216 (1995).
50. D. Neuhauser, J. Chem. Phys. 93, 7836 (1990).
51. D. Neuhauser, M. Baer, R. S. Judson, and D. J. Kouri, Chem. Phys. Lett. 169, 372 (1990).
52. J. K. Cullum and R. A. Willoughby, Lanczos Algorithms for Large Symmetric Eigenvalue Computations, Vol. I (Birkhäuser, Stuttgart, 1985).
53. N. Moiseyev, P. R. Certain, and F. Weinhold, Mol. Phys. 36, 1613 (1978).
54. N. Moiseyev, Lecture Notes in Physics (Springer-Verlag: New York, 1984), Vol. 211, p. 235.
55. W. P. Reinhardt, Annu. Rev. Phys. Chem. 33, 223 (1982).
56. N. Moiseyev, Isr. J. Chem. 31, 311 (1991).
57. O. Kolin, C. Leforestier, and N. Moiseyev, J. Chem. Phys. 89, 6836 (1988).
58. G. J. Kroes, J. G. Snijders, and R. C. Mowrey, J. Chem. Phys. 102, 5512 (1995).
59. G. J. Kroes, J. G. Snijders, and R. C. Mowrey, J. Chem. Phys. 103, 5121 (1995).
60. G. Jolicard and E. J. Austin, Chem. Phys. 103, 295 (1986).
61. M. Garcia-Sucre and R. Lefebvre, J. Chem. Phys. 85, 4753 (1986).
62. N. Rom, N. Lipkin, and N. Moiseyev, Chem. Phys. 151, 199 (1991).
63. U. V. Riss and H.-D. Meyer, J. Phys. B 26, 4503 (1993).
64. Á. Vibók and G. G. Balint-Kurti, J. Phys. Chem. 96, 8712 (1992).
65. R. N. Bracewell, The Fourier Transform and ils Applications (McGraw-Hill, New York, 1986).
66. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes in FORTRAN, 2nd ed. (Cambridge University Press, Cambridge, 1992).
67. J. K. Cullum and R. A. Willoughby, Lanczos Algorithms for Large Symmetric Eigenvalue Computations, Vol. II (Birkháuser, Stuttgart, 1985).
68. R. Kosloff, J. Phys. Chem. 92, 2087 (1988).
69. Y. Huang, W. Zhu, D. J. Kouri, and D. K. Hoffman, Chem. Phys. Lett. 206, 96 (1993);
70. Y. Huang, W. Zhu, D. J. Kouri, and D. K. Hoffman, (E) 213, 209 (1993).
71. V. A. Mandelshtam and H. S. Taylor, J. Chem. Phys. 103, 2903 (1995).
72. G. J. Kroes, G. W. Wiesenekker, E. J. Baerends, R. C. Mowrey, and D. Neuhauser, J. Chem. Phys. (in press).