Cumulative isomerization probability studied by various transition state wave packet methods including the MCTDH algorithm. Benchmark: HCN→CNH isomerization

Journal of Chemical Physics

Volumn 121, Issue 2, 2004, Pages 644-654

  Lasorne, B ^a   Gatti, F ^b   Baloitcha, E ^c   Meyer, H D ^d   Desouter Lecomte, M ^a,e  

^a UNIVERSITÉ PARIS SUD   (France)

^b UNIV MONTPELLIER   (France)

^c UNIVERSITY OF BRISTOL   (United Kingdom)

^d UNIVERSITY OF HEIDELBERG   (Germany)

^e UNIVERSITY OF LIÈGE   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

ALDEHYDES; ALGORITHMS; CHEBYSHEV APPROXIMATION; CORRELATION METHODS; EIGENVALUES AND EIGENFUNCTIONS; ELECTRON TRANSITIONS; HAMILTONIANS; ISOMERIZATION; KINETIC ENERGY; MATRIX ALGEBRA; POLYNOMIAL APPROXIMATION; POTENTIAL ENERGY; PROBABILITY; RATE CONSTANTS;

CHEBYSHEV POLYNOMIALS; CUMULATIVE ISOMERIZATION PROBABILITY; MULTICONFIGURATION TIME-DEPENDENT HARTREE (MCTDH) ALGORITHM; TRANSITION STATE WAVE PACKET (TSWP) METHODS;

QUANTUM THEORY;

EID: 3242716037     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1760713     Document Type: Article

References (78)

1. N. Rom, N. Moiseyev, and R. Lefevre, J. Chem. Phys. 95, 3562 (1991).
2. M. Desouter-Lecomte and X. Chapuisat, Phys. Chem. Chem. Phys. 1, 2631 (1999).
3. W. H. Miller, J. Phys. Chem. A 102, 793 (1998).
4. G. Jolicard and E. J. Austin, Chem. Phys. Lett. 121, 106 (1985).
5. U. V. Riss and H.-D. Meyer, J. Phys. B 26, 4503 (1993).
6. D. H. Zhang and J. C. Light, J. Chem. Phys. 104, 6184 (1996).
7. D. H. Zhang and J. C. Light, J. Chem. Phys. 106, 551 (1997).
8. K. M. Forsythe and S. K. Gray, J. Chem. Phys. 112, 2623 (2000).
9. S. M. Miller and T. Carrington, Chem. Phys. Lett. 267, 417 (1997).
10. G. A. Worth, M. H. Beck, A. Jäckle, and H.-D. Meyer, The MCTDH package, Version 8.2 (2000). H.-D. Meyer, Version 8.3 (2002). See: http://www.pci.uni-heidelberg.de/tc/usr/mctdh/
11. H.-D. Meyer, U. Manthe, and L. S. Cederbaum, Chem. Phys. Lett. 165, 73 (1990).
12. U. Manthe, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 97, 3199 (1992).
13. M. H. Beck, A. Jäckle, G. A. Worth, and H.-D. Meyer, Phys. Rep. 324, 1 (2000).
14. H.-D. Meyer and G. A. Worth, Theor. Chem. Acc. 109, 251 (2003).
15. F. Matzkies and U. Manthe, J. Chem. Phys. 106, 2646 (1997).
16. U. Manthe and F. Matzkies, Chem. Phys. Lett. 282, 442 (1998).
17. F. Matzkies and U. Manthe, J. Chem. Phys. 108, 4828 (1998).
18. F. Huarte-Larranaga and U. Manthe, J. Phys. Chem. A 105, 2522 (2000).
19. U. Manthe and F. Matzkies, J. Chem. Phys. 113, 5725 (2000).
20. F. Huarte-Larranaga and U. Manthe, J. Chem. Phys. 116, 2863 (2002).
21. F. Huarte-Larranaga and U. Manthe, J. Chem. Phys. 117, 4635 (2002).
22. F. Huarte-Larranaga and U. Manthe, J. Chem. Phys. 113, 5115 (2000).
23. F. Huarte-Larranaga and U. Manthe, J. Chem. Phys. 118, 8261 (2003).
24. M. Peric, M. Mladenovic, S. D. Peyerimhoff, and R. J. Buenker, Chem. Phys. 86, 85 (1984).
25. S. K. Gray, W. H. Miller, Y. Yamagushi, and H. F. Schaefer III, J. Chem. Phys. 73, 2733 (1980); H. T. Tang, S. Jang, M. Zhao, and S. A. Rice, ibid. 101, 8737 (1994).
26. S. K. Gray, W. H. Miller, Y. Yamagushi, and H. F. Schaefer III, J. Chem. Phys. 73, 2733 (1980); H. T. Tang, S. Jang, M. Zhao, and S. A. Rice, ibid. 101, 8737 (1994).
27. B. A. Waite, J. Phys. Chem. 88, 5076 (1984).
28. N. De Leon and S. Ling, J. Chem. Phys. 101, 4790 (1994).
29. B. L. Lan and J. M. Bowman, J. Phys. Chem. 97, 12535 (1993).
30. J. M. Bowman and B. Gazdy, J. Chem. Phys. 101, 6384 (1997); Y. Justum, F. Gatti, and X. Chapuisat, THEOCHEM 453, 131 (1998).
31. J. M. Bowman and B. Gazdy, J. Chem. Phys. 101, 6384 (1997); Y. Justum, F. Gatti, and X. Chapuisat, THEOCHEM 453, 131 (1998).
32. T. Seideman and W. H. Miller, J. Chem. Phys. 96, 4412 (1992).
33. T. Seideman and W. H. Miller, J. Chem. Phys. 97, 2499 (1992).
34. U. Manthe and W. H. Miller, J. Chem. Phys. 99, 3411 (1993).
35. W. H. Miller, S. D. Schartz, and J. W. Tromp, J. Chem. Phys. 79, 4889 (1983).
36. D. J. Kouri, Y. Huang, and D. K. Hoffman, in Dynamics of Molecular and Chemical Reactions, edited by R. E. Wyatt and J. Z. H. Zhang (Dekker, New York, 1996).
37. V. A. Mandelshtam and H. S. Taylor, J. Chem. Phys. 102, 7390 (1995).
38. V. A. Mandelshtam and H. S. Taylor, J. Chem. Phys. 103, 2903 (1995).
39. D. Xie, S. Li, and H. Guo, J. Chem. Phys. 116, 6391 (2002).
40. A. Vijay and H. Metiu, J. Chem. Phys. 116, 60 (2002).
41. E. Baloïtcha, B. Lasorne, D. Lauvergnat, Y. Justum, G. Dive, and M. Desouter-Lecomte, J. Chem. Phys. 117, 727 (2002).
42. M. D. Feit, J. A. Fleck, and A. Steiger, J. Comput. Phys. 47, 412 (1982).
43. G. A. Worth, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 109, 3518 (1998).
44. A. Raab, G. Worth, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 110, 936 (1999).
45. S. Mahapatra, G. A. Worth, H.-D. Meyer, L. S. Cederbaum, and H. Köppel, J. Phys. Chem. A 105, 5567 (2001).
46. Chr. Cattarius, G. A. Worth, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 115, 2088 (2001).
47. H. Nauendorf, G. A. Worth, H.-D. Meyer, and O. Kühn, J. Phys. Chem. A 106, 719 (2002).
48. H. Köppel, M. Döscher, I. Baldea, H.-D. Meyer, and P. G. Szalay, J. Chem. Phys. 117, 2657 (2002).
49. M. Nest and H.-D. Meyer, J. Chem. Phys. 117, 10499 (2002); 119, 24 (2003).
50. M. Nest and H.-D. Meyer, J. Chem. Phys. 117, 10499 (2002); 119, 24 (2003).
51. F. Richter, M. Hochlaf, P. Rosmus, F. Gatti, and H.-D. Meyer, J. Chem. Phys. 120, 1306 (2004).
52. F. Richter, P. Rosmus, F. Gatti, and H.-D. Meyer, J. Chem. Phys. 120, 6072 (2004).
53. C. Iung, F. Gatti, and H.-D. Meyer, J. Chem. Phys. (in press).
54. F. Gatti and H.-D. Meyer (unpublished).
55. J. B. Hadder and J. H. Frederick, J. Chem. Phys. 97, 3500 (1992).
56. F. Gatti, Y. Justum, M. Menou, A. Nauts, and X. Chapuisat, J. Mol. Spectrosc. 181, 403 (1997).
57. J. D. Gezelter and W. H. Miller, J. Chem. Phys. 103, 7868 (1995).
58. J. M. Bowman, J. Phys. Chem. 95, 4960 (1991).
59. F. N. Dzegilenko and J. M. Bowman, J. Chem. Phys. 105, 2280 (1996).
60. F. Gatti, C. Iung, M. Menou, Y. Justum, A. Nauts, and X. Chapuisat, J. Chem. Phys. 108, 8804 (1998).
61. F. Gatti, C. Iung, M. Menou, and X. Chapuisat, J. Chem. Phys. 108, 8821 (1998).
62. F. Gatti, C. Munoz, and C. Iung, J. Chem. Phys. 114, 8275 (2001).
63. F. Gatti and C. Iung, J Theoretical and Computational Chemistry 2, 507 (2003).
64. D. Lauvergnat and A. Nauts, J. Chem. Phys. 116, 8560 (2002).
65. T. J. Park and J. C. Light, J. Chem. Phys. 88, 4897 (1988).
66. T. Seideman and W. H. Miller, J. Chem. Phys. 95, 1768 (1991).
67. Z. Bacic and J. C. Light, J. Chem. Phys. 86, 3065 (1987).
68. H. Tal-Ezer and R. Kosloff, J. Chem. Phys. 81, 3967 (1984).
69. P. A. M. Dirac, Proc. Cambridge Philos. Soc. 26, 376 (1930).
70. J. Frenkel, Wave Mechanics (Clarendon, Oxford, 1934).
71. U. Manthe, J. Chem. Phys. 193, 6989 (1996).
72. A. Jäckle and H.-D. Meyer, J. Chem. Phys. 104, 7974 (1996).
73. A. Jäckle and H.-D. Meyer, J. Chem. Phys. 109, 3772 (1998).
74. J. M. Bowman and B. Gazdy, J. Phys. Chem. 101, 6384 (1997).
75. R. Padmanaban and S. Mahapatra, J. Chem. Phys. 117, 6469 (2002).
76. R. Chen and H. Guo, J. Chem. Phys. 105, 3569 (1996).
77. F. Matzkies and U. Manthe, J. Chem. Phys. 110, 88 (1999).
78. S. Blasco and D. Lauvergnat (private communication).