A test of the continuous configuration time-dependent self-consistent field (CC-TDSCF) method on the H + CH4 reaction

Journal of Physical Chemistry A

Volumn 110, Issue 16, 2006, Pages 5513-5519

  Zhang, Liling ^a   Lee, Soo Y ^b   Zhang, Dong H ^a,c  

^a NATIONAL UNIVERSITY OF SINGAPORE   (Singapore)

^b Nanyang Technological University   (Singapore)

^c DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION METHODS; DEGREES OF FREEDOM (MECHANICS); EQUATIONS OF MOTION; HYDROGEN; POTENTIAL ENERGY; QUANTUM THEORY; SURFACE TREATMENT;

CONTINUOUS CONFIGURATION TIME-DEPENDENT SELF-CONSISTENT FIELD (CC-TDSCF) METHOD; FLUX-FLUX AUTOCORRELATION FUNCTIONS; POTENTIAL ENERGY SURFACE;

PHYSICAL CHEMISTRY;

HYDROGEN; METHANE;

ARTICLE; CHEMISTRY; COMPUTER SIMULATION; QUANTUM THEORY; TIME;

COMPUTER SIMULATION; HYDROGEN; METHANE; QUANTUM THEORY; TIME FACTORS;

EID: 33646386402     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0565960     Document Type: Article

References (41)

1. Light, J. C.; Hamilton, I. P.; Lill, J. V. J. Chem. Phys. 1985, 82, 1400.
2. Bačić, Z.; Light, J. C. Annu. Rev. Phys. Chem. 1989, 40, 469.
3. Kosloff, R. J. Phys. Chem. 1988, 92, 2087.
4. Fleck, J. A., Jr.; Morris, J. R.; Feit, M. D. Appl. Phys 1976, 10, 129.
5. Tal-Ezer, H.; Kosloff, R. J. Chem. Phys. 1984, 81, 3967.
6. Zhang, D. H.; Collins, M. A.; Lee, S.-Y. Science 2000, 290, 961.
7. Zhang, D. H.; Yang, M.; Lee, S.-Y. Phys. Rev. Lett. 2002, 89, 103201.
8. Zhang, D. H.; Xie, D.; Yang, M.; Lee, S.-Y. Phys. Rev. Lett. 2002, 89, 283203.
9. Althrope, S. C.; Clary, D. C. Annu. Rev. Phys. Chem. 2003, 54, 493.
10. Yang, M.; Zhang, D. H.;.; Lee, S.-Y. J. Chem. Phys. 2002, 117, 9539.
11. Heller, E. J. J. Chem. Phys. 1975, 64, 63.
12. Harris, R. J Chem. Phys. 1980, 72, 1776.
13. Gerber, R. B.; Buch, V.; Ratner, M. A. J. Chem. Phys. 1982, 77, 3022.
14. Gerber, R. B.; Ratner, M. A. Adv. Chem. Phys. 1988, 70, 97.
15. Messina, M.; Coalson, R. D. J. Phys. Chem. 1989, 90, 4015.
16. Jungwirth, P.; Gerber, R. B. Chem. Rev. 1999, 99, 1583.
17. Kosloff, R.; Hammerich, A. D.; Ratner, M. A. In Large finite systems, Proceedings of the Twentieth Jerusalem Symposium of Quantum Chemistry and Biochemistry; Jortner, J., Ed.; Reidel: Dordrecht, The Netherlands, 1987.
18. Makri, N.; Miller, W. H. J. Chem. Phys. 1987, 87, 5781.
19. Kotler, Z.; Nitzan, A.; Kosloff, R. Chem. Phys. Lett. 1988, 153, 483.
20. Hammerich, A. D.; Kosloff, R.; Ratner, M. A. Chem. Phys. Lett. 1990, 171, 97.
21. Wang, L.; McCoy, A. B. J. Chem. Phys. 2000, 113, 10605.
22. Beck, M. H.; Jackle, A.; Worth, G. A.; Meyer, H.-D. Phys. Rep. 2000, 324, 1.
23. Meyer, H.-D.; Manthe, U.; Cederbaum, L. S. Chem. Phys. Lett. 1990, 165, 73.
24. Wu, T.; Werner, H.-J.; Manthe, U. Science 2005, 306, 2227.
25. Bao, D. H. Z. W.; Yang, M.; Lee, S.-Y. J. Chem. Phys. 2005, 122, 024505.
26. Zwanzig, R. J. Stat. Phys. 1973, 9, 215.
27. Caldeira, A. O.; Leggett, A. J. Ann. Phys. (N.Y.) 1983, 149, 374.
28. Topaler, M.; Makri, N. J. Chem. Phys. 1994, 101, 7500.
29. H-Larranaga, F.; Manthe, U. J. Chem. Phys. 2000, 113, 5115.
30. Bowman, J. M.; Wang, D.; Huang, X.; H-Larranaga, F.; Manthe, U. J. Chem. Phys. 2001, 114, 9683.
31. Wang, M. L.; Zhang, J. Z. H. J. Chem. Phys. 2001, 114, 7013.
32. Wang, M. L.; Li, Y.; Zhang, J. Z. H.; Zhang, D. H. J. Chem. Phys. 2000, 113, 1802.
33. Wang, M. L.; Zhang, J. Z. H. J. Chem. Phys. 2002, 117, 3081.
34. Wang, D. Y.; Bowman, J. M. J. Chem. Phys. 2001, 115, 2055.
35. Takayanagi, T. J. Chem. Phys. 1996, 104, 2237.
36. Frenkel, J. Wave Mechanics; Clarendon Press: Oxford, U.K., 1934.
37. Zhang, D. H.; Light, J. C.; Lee, S. Y. J. Chem. Phys. 1999, 111, 5741.
38. Wang, H.; Thoss, M.; Miller, W. H. J. Chem. Phys. 2000, 112, 47.
39. Yamamoto, T.; Wang, H.; Miller, W. H. J. Chem. Phys. 2002, 116, 7335.
40. Echave, J.; Clary, D. C. Chem. Phys. Lett. 1992, 190, 225.
41. Manthe, U.; Seideman, T.; Miller, W. H. J. Chem. Phys. 1994, 101, 4759.