Quantum dynamics of unimolecular dissociation reaction HFCO→HF+CO

Journal of Chemical Physics

Volumn 109, Issue 22, 1998, Pages 9783-9794

  Yamamoto, Takeshi ^a   Kato, Shigeki ^a  

^a KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTER SIMULATION; DISSOCIATION; ELECTRON ENERGY LEVELS; FAST FOURIER TRANSFORMS; INTERPOLATION; MOLECULAR VIBRATIONS; NUMERICAL METHODS; QUANTUM THEORY; RATE CONSTANTS; REACTION KINETICS; WAVE TRANSMISSION;

BOND COORDINATES; DISSOCIATION RATE; QUANTUM DYNAMICS; SPECTRAL FILTER METHOD; UNIMOLECULAR DISSOCIATION REACTION; VIBRATIONAL CHARACTER; WAVE PACKET PROPAGATION; ZERO ORDER VIBRATIONAL HAMILTONIAN;

FLUOROCARBONS;

EID: 0032497891     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477648     Document Type: Article

References (40)

1. See, for example, C-Y. Yang and S. K. Gray, J. Chem. Phys. 107, 7773 (1997);
2. G-J. Kroes, M. C. van Hemert, G. D. Billing, and D. Neuhauser, 107, 5757 (1997).
3. D. Neuhauser, J. Chem. Phys. 100, 9272 (1994).
4. D. H. Zhang and J. Z. H. Zhang, J. Chem. Phys. 101, 1146 (1994).
5. U. Manthe, T. Seideman, and W. H. Miller, J. Chem. Phys. 101, 4759 (1994).
6. E. M. Goldfield, S. K. Gray, and G. C. Schatz, J. Chem. Phys. 102, 8807 (1995);
7. D. H. Zhang and J. Z. H. Zhang, 103, 6512 (1995), and references therein.
8. Y. S. Choi and C. B. Moore, J. Chem. Phys. 90, 3875 (1989);
9. 94, 5414 (1991);
10. 97, 1010 (1992);
11. 103, 9981 (1995).
12. K. Morokuma, S. Kato, and K. Hirao, J. Chem. Phys. 72, 6800 (1980);
13. K. Morokuma and S. Kato, in Potential Energy Surfaces and Dynamics Calculations, edited by D. G. Truhlar (Plenum, New York, 1981), p. 243.
14. J. D. Goddard and H. F. Schaefer III, J. Chem. Phys. 93, 4907 (1990).
15. W. H. Green, D. Jayatilaka, A. Willetts, R. D. Amos, and N. C. Handy, J. Chem. Phys. 93, 4965 (1990).
16. K. Kamiya and K. Morokuma, J. Chem. Phys. 94, 7287 (1991).
17. J. S. Francisco and Y. Zhao, J. Chem. Phys. 96, 7587 (1992).
18. T-G. Wei and R.E. Wyatt, J. Phys. Chem. 97, 13580 (1993).
19. T. Yamamoto and S. Kato, J. Chem. Phys. 107, 6114 (1997).
20. J. I. Steinfeld, J. S. Francisco, and W. L. Hase, Chemical Kinetics and Dynamics (Prentice-Hall, Englewood Cliffs, 1989).
21. W. L. Hase, in Modern Theoretical Chemistry, edited by W. H. Miller (Plenum, New York, 1976), Vol. 2.
22. R. E. Wyatt and C. Iung, in Dynamics of Molecules and Chemical Reactions, edited by R. E. Wyatt and J. Z. H. Zhang (Marcel Dekker, New York, 1996), Chap. 2, and references therein.
23. R. E. Wyatt, Phys. Rev. E 51, 3643 (1995).
24. W. Zhu, Y. Huang, D. J. Kouri, C. Chandler, and D. K. Hoffman, Chem. Phys. Lett. 217, 73 (1994);
25. G. A. Parker, W. Zhu, Y. Huang, D. K. Hoffman, and D. J Kouri, Comput. Phys. Commun. 96, 27 (1996).
26. M. R. Wall and D. Neuhauser, J. Chem. Phys. 102, 8011 (1995).
27. V. A. Mandelshtam, T. P. Grozdanov, and H. S. Taylor, J. Chem. Phys. 103, 10074 (1995);
28. V. A. Mandelshtam and H. S. Taylor, 106, 5085 (1997).
29. J. Echave and D. C. Clary J. Chem. Phys. 100, 402 (1994).
30. B. Podolsky, Phys. Rev. 32, 812 (1928).
31. D. Kosloff and R. Kosloff, J. Comput. Phys. 52, 35 (1983);
32. M. D. Feit, J. A. Fleck, Jr., and A. Steiger, 47, 412 (1982).
33. J. Echave and D. C. Clary, Chem. Phys. Lett. 190, 225 (1992).
34. J. A. Fleck, Jr., J. R. Morris, and M. D. Feit, Appl. Phys. 10, 129 (1976).
35. H. Tal-Ezer and R. Kosloff, J. Chem. Phys. 81, 3967 (1984).
36. G. G. Balint-Kurti, R. N. Dixon, C. Clay Marston, and A. J. Mulholland, Comput. Phys. Commun. 63, 126 (1991);
37. G. G. Balint-Kurti, R. N. Dixon, and C. Clay Marston, J. Chem. Soc., Faraday Trans. 86, 1741 (1990).
38. Y. Saad, Numerical Methods for Large Eigenvalue Problems (Halsted, New York, 1992).
39. J. Dai and J. Z. H. Zhang, J. Chem. Phys. 103, 1491 (1995);
40. 104, 3664 (1996).