Thermal rate constant calculation using flux-flux autocorrelation functions: Application to Cl+H2→HCl+H reaction

Journal of Chemical Physics

Volumn 107, Issue 18, 1997, Pages 7194-7201

  Wang, Haobin ^b   Thompson, Ward H ^a   Miller, William H ^b  

^a UNIVERSITY OF COLORADO   (United States)

^b NONE

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001689865     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474959     Document Type: Article

References (34)

1. W. H. Thompson and W. H. Miller, J. Chem. Phys. 106, 142 (1997).
2. T. Yamamoto, J. Chem. Phys. 33, 281 (1960).
3. (a) W. H. Miller, J. Chem. Phys. 61, 1823 (1974)
4. (b) W. H. Miller, S. D. Schwanz, and J. W. Tromp, ibid. 79, 4889 (1983).
5. (a) T. J. Park and J. C. Light, J. Chem. Phys. 88, 4897 (1988)
6. (b) D. Brown and J. C. Light, ibid. 97, 5465 (1992).
7. U. Manthe, J. Chem. Phys. 102, 9205 (1995).
8. T. Seideman and W. H. Miller, J. Chem. Phys. 96, 4412 (1992); 97, 2499 (1992); U. Manthe and W. H. Miller, ibid. 99, 3411 (1993).
9. T. Seideman and W. H. Miller, J. Chem. Phys. 96, 4412 (1992); 97, 2499 (1992); U. Manthe and W. H. Miller, ibid. 99, 3411 (1993).
10. T. Seideman and W. H. Miller, J. Chem. Phys. 96, 4412 (1992); 97, 2499 (1992); U. Manthe and W. H. Miller, ibid. 99, 3411 (1993).
11. S. S. Kumaran, K. P. Lim, and J. V. Michael, J. Chem. Phys. 101, 9487 (1994).
12. M. Alagia, N. Balucani, L. Cartechini, P. Casavecchia, E. H. van Kleef, G. G. Volpi, F. J. Aoiz, L. Banares, D. W. Schwenke, T. C. Allison, S. L. Mielke, and D. G. Truhlar, Science 273, 1519 (1996), and references therein.
13. (a) T. C. Allison, G. C. Lynch, D. G. Truhlar, and M. S. Gordon, J. Phys. Chem. 100, 13575 (1996), and references therein
14. (b) S. L. Mielke, T. C. Allison, D. G. Truhlar, and D. W. Schwenke, ibid. 100, 13588 (1996).
15. W. H. Thompson and W. H. Miller, J. Chem. Phys. 102, 7409 (1995).
16. T. C. Germann and W. H. Miller, J. Phys. Chem. (in press).
17. W. H. Miller, J. Chem. Phys. 49, 2373 (1968).
18. M. E. Rose, Elementary Theory of Angular Momentum (Wiley, New York, 1967).
19. S. E. Choi and J. C. Light, J. Chem. Phys. 92, 2129 (1990). The phase convention we adopt is different from this paper. Therefore as shown in the text, we use the complex conjugate of Wigner function as "ket."
20. D. O. Harris, G. G. Engerholm, and W. D. Gwinn, J. Chem. Phys. 43, 1515 (1965).
21. (a) J. V. Lill, G. A. Parker, and J. C. Light, Chem. Phys. Lett. 89, 483 (1982)
22. (b) J. C. Light, I. P. Hamilton, and J. V. Lill, J. Chem. Phys. 82, 1400 (1985)
23. (c) J. C. Light, R. M. Whitnell, T. J. Park, and S. E. Choi, NATO ASI Series 277, 187 (1989).
24. D. T. Colbert and W. H. Miller, J. Chem. Phys. 96, 1982 (1992).
25. C. Leforestier, J. Chem. Phys. 94, 6388 (1991).
26. G. C. Corey and D. Lemoine J. Chem. Phys. 97, 4115 (1992).
27. S. M. Auerbach, Ph.D. thesis, Lawrence Berkeley Laboratory, University of California, 1993.
28. R. T. Pack, J. Chem. Phys. 60, 633 (1974).
29. C. W. McCurdy and W. H. Miller, ACS Symp. Ser. No. 56, edited by P. R. Brooks and E. F. Hayes (American Chemical Society, Washington, D.C., 1977), pp. 239-242.
30. (a) J. M. Bowman, Chem. Phys. Lett. 217, 36 (1994)
31. (b) J. Qi and J. M. Bowman, J. Chem. Phys. 105, 9884 (1996).
32. J. M. Bowman, J. Phys. Chem. 95, 4960 (1991).
33. (a) P. Pechukas and F. J. McLafferty, J. Chem. Phys. 58, 1622 (1973)
34. (b) S. Chapman, S. M. Hornstein, and W. H. Miller, J. Am. Chem. Soc. 97, 892 (1975).