"Direct" calculation of thermal rate constants for the F + H2 → HF + F reaction

Journal of Physical Chemistry A

Volumn 102, Issue 47, 1998, Pages 9372-9379

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

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITY OF COLORADO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001592704     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp981461y     Document Type: Article

References (67)

1. (a) Miller, W. H. In Dynamics of Molecules and Chemical Reactions; Zhang, Z. J., Wyatt, R., Eds.; Marcel Dekker: New York, 1996; p 389.
2. (b) Miller, W. H. J. Phys. Chem. 1998, 102, 793.
3. Miller, W. H. J. Chem. Phys. 1974, 61, 1823.
4. Miller, W. H.; Schwartz, S. D.; Tromp, J. W. J. Chem. Phys. 1983, 79, 4889.
5. See also: Yamamoto, T. J. Chem. Phys. 1960, 33, 281.
6. Thompson, W. H. In Highly Excited Molecules: Relaxation, Reaction and Structure; ACS Symposium Series 678; Mullin, A. S., Schatz, G. C., Eds.; American Chemical Society: Washington, DC, 1997.
7. Thompson, W. H.; Miller, W. H. J. Chem. Phys. 1997, 106, 142; 1997, 107, 2164 (E).
8. Thompson, W. H.; Miller, W. H. J. Chem. Phys. 1997, 106, 142; 1997, 107, 2164 (E).
9. Wang, H.; Thompson, W. H.; Miller, W. H. J. Chem. Phys. 1997, 107, 7194.
10. Lanczos, C. J. Res. Natl. Burl Stand. 1950, 45, 255.
11. Saad, Y. Numerical Methods for Large Eigenvalue Problems; Halstead Press: New York, 1992.
12. Goldberg, A.; Shore, B. W. J. Phys. B 1978, 11, 3339.
13. Leforestier, C.; Wyatt, R. E. J. Chem. Phys. 1983, 78, 2334.
14. Kosloff, R.; Kosloff, D. J. Compul. Phys. 1986, 63, 363.
15. Neuhauser, D.; Baer, M. J. Chem. Phys. 1989, 90, 4351. Neuhauser, D.; Baer, M. J. Chem. Phys. 1989, 91, 4651. Neuhauser, D.; Baer, M.; Kouri, D. J. J. Chem. Phys. 1990, 93, 2499.
16. Neuhauser, D.; Baer, M. J. Chem. Phys. 1989, 90, 4351. Neuhauser, D.; Baer, M. J. Chem. Phys. 1989, 91, 4651. Neuhauser, D.; Baer, M.; Kouri, D. J. J. Chem. Phys. 1990, 93, 2499.
17. Neuhauser, D.; Baer, M. J. Chem. Phys. 1989, 90, 4351. Neuhauser, D.; Baer, M. J. Chem. Phys. 1989, 91, 4651. Neuhauser, D.; Baer, M.; Kouri, D. J. J. Chem. Phys. 1990, 93, 2499.
18. Jolicard, G.; Austin, E. J. Chem. Phys. Lett. 1985, 121, 106. Jolicard, G.; Austin, E. J. Chem. Phys. 1986, 103, 295. Jolicard, G.; Perrin, M. Y. Chem. Phys. 1987, 116, 1. Jolicard, G.; Leforestier, C.; Austin, E. J. J. Chem. Phys. 1988, 88, 1026.
19. Jolicard, G.; Austin, E. J. Chem. Phys. Lett. 1985, 121, 106. Jolicard, G.; Austin, E. J. Chem. Phys. 1986, 103, 295. Jolicard, G.; Perrin, M. Y. Chem. Phys. 1987, 116, 1. Jolicard, G.; Leforestier, C.; Austin, E. J. J. Chem. Phys. 1988, 88, 1026.
20. Jolicard, G.; Austin, E. J. Chem. Phys. Lett. 1985, 121, 106. Jolicard, G.; Austin, E. J. Chem. Phys. 1986, 103, 295. Jolicard, G.; Perrin, M. Y. Chem. Phys. 1987, 116, 1. Jolicard, G.; Leforestier, C.; Austin, E. J. J. Chem. Phys. 1988, 88, 1026.
21. Jolicard, G.; Austin, E. J. Chem. Phys. Lett. 1985, 121, 106. Jolicard, G.; Austin, E. J. Chem. Phys. 1986, 103, 295. Jolicard, G.; Perrin, M. Y. Chem. Phys. 1987, 116, 1. Jolicard, G.; Leforestier, C.; Austin, E. J. J. Chem. Phys. 1988, 88, 1026.
22. Last, I.; Neuhauser, D.; Baer, M. J. Chem. Phys. 1992, 96, 2017. Last, I.; Baer, M. Chem. Phys. Lett. 1992, 189, 84. Last, I.; Baram, A.; Baer, M. Chem. Phys. Lett. 1992, 195, 435. Last, I.; Baram, A.; Szichman, H.; Baer, M. J. Phys. Chem. 1993, 97, 7040.
23. Last, I.; Neuhauser, D.; Baer, M. J. Chem. Phys. 1992, 96, 2017. Last, I.; Baer, M. Chem. Phys. Lett. 1992, 189, 84. Last, I.; Baram, A.; Baer, M. Chem. Phys. Lett. 1992, 195, 435. Last, I.; Baram, A.; Szichman, H.; Baer, M. J. Phys. Chem. 1993, 97, 7040.
24. Last, I.; Neuhauser, D.; Baer, M. J. Chem. Phys. 1992, 96, 2017. Last, I.; Baer, M. Chem. Phys. Lett. 1992, 189, 84. Last, I.; Baram, A.; Baer, M. Chem. Phys. Lett. 1992, 195, 435. Last, I.; Baram, A.; Szichman, H.; Baer, M. J. Phys. Chem. 1993, 97, 7040.
25. Last, I.; Neuhauser, D.; Baer, M. J. Chem. Phys. 1992, 96, 2017. Last, I.; Baer, M. Chem. Phys. Lett. 1992, 189, 84. Last, I.; Baram, A.; Baer, M. Chem. Phys. Lett. 1992, 195, 435. Last, I.; Baram, A.; Szichman, H.; Baer, M. J. Phys. Chem. 1993, 97, 7040.
26. Seideman, T.; Miller, W. H. J. Chem. Phys. 1992, 96, 4412. Seideman, T.; Miller, W. H. J. Chem. Phys. 1992, 97, 2499. Miller, W. H.; Seideman, T. In Time Dependent Quantum Molecular Dynamics: Experiment and Theory; Broeckhove, J., Ed.; NATO ARW, 1992.
27. Seideman, T.; Miller, W. H. J. Chem. Phys. 1992, 96, 4412. Seideman, T.; Miller, W. H. J. Chem. Phys. 1992, 97, 2499. Miller, W. H.; Seideman, T. In Time Dependent Quantum Molecular Dynamics: Experiment and Theory; Broeckhove, J., Ed.; NATO ARW, 1992.
28. Seideman, T.; Miller, W. H. J. Chem. Phys. 1992, 96, 4412. Seideman, T.; Miller, W. H. J. Chem. Phys. 1992, 97, 2499. Miller, W. H.; Seideman, T. In Time Dependent Quantum Molecular Dynamics: Experiment and Theory; Broeckhove, J., Ed.; NATO ARW, 1992.
29. Germann, T. C.; Miller, W. H. J. Phys. Chem. 1997, 101, 6358.
30. (a) Park, T. J.; Light, J. C. J. Chem. Phys. 1988, 88, 4897.
31. (b) Brown, D.; Light, J. C. J. Chem. Phys. 1992, 97, 5465.
32. Manthe, U. J. Chem. Phys. 1995, 102, 9205.
33. Stark, K.; Werner, H. J. J. Chem. Phys. 1996, 104, 6515.
34. Weaver, A.; Metz, R. B.; Bradforth, S. E.; Neumark, D. M. J. Chem. Phys. 1990, 93, 5352.
35. Weaver, A.; Neumark, D. M. Faraday Discuss. Chem. Soc. 1991, 91, 5. Bradforth, S. E.; Arnold, D. W.; Neumark, D. M.; Manolopoulos, D. E. J. Chem. Phys. 1993, 99, 6345.
36. Weaver, A.; Neumark, D. M. Faraday Discuss. Chem. Soc. 1991, 91, 5. Bradforth, S. E.; Arnold, D. W.; Neumark, D. M.; Manolopoulos, D. E. J. Chem. Phys. 1993, 99, 6345.
37. Manolopoulos, D. E. J. Chem. Soc., Faraday Trans. 1997, 93, 673.
38. Manolopoulos, D. E.; Stark, K.; Werner, H. J.; Arnold, D. W.; Bradforth, S. E.; Neumark, D. M. Science 1993, 262, 1852.
39. For one dimension there are only two nonzero eigenvalues of F̂(β), the eigenvectors of which are complex conjugates of each other.
40. Miller, W. H. J. Chem. Phys. 1968, 49, 2373.
41. Rose, M. E. Elementary Theory of Angular Momentum; John Wiley & Sons, Inc.: New York, 1967.
42. Choi, S. E.; Light, J. C. J. Chem. Phys. 1990, 92, 2129. 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".
43. Bowman, J. M. J. Phys. Chem. 1991, 95, 4960.
44. Pack, R. T. J. Chem. Phys. 1974, 60, 633.
45. McCurdy, C. W.; Miller, W. H. ACS Symposium Series No. 56. Brooks, P. R.; Hayes, E. F., Eds.; American Chemical Society: Washington, DC, 1977; pp 239-242.
46. (a) Bowman, J. M. Chem. Phys. Lett. 1994, 217, 36
47. (b) Qi, J.; Bowman, J. M. J. Chem. Phys. 1996, 105, 9884.
48. Harris, D. O.; Engerholm, G. G.; Gwinn, W. D. J. Chem. Phys. 1965, 43, 1515.
49. Lill, J. V.; Parker, G. A.; Light, J. C. Chem. Phys. Lett. 1982, 89, 483. Light, J. C.; Hamilton, I. P.; Lill, J. V. J. Chem. Phys. 1985, 82, 1400. Bačić, Z.; Light, J. C. J. Chem. Phys. 1986, 85, 4594. Whitnell, R. M.; Light, J. C. J. Chem. Phys. 1988, 89, 3674.
50. Lill, J. V.; Parker, G. A.; Light, J. C. Chem. Phys. Lett. 1982, 89, 483. Light, J. C.; Hamilton, I. P.; Lill, J. V. J. Chem. Phys. 1985, 82, 1400. Bačić, Z.; Light, J. C. J. Chem. Phys. 1986, 85, 4594. Whitnell, R. M.; Light, J. C. J. Chem. Phys. 1988, 89, 3674.
51. Lill, J. V.; Parker, G. A.; Light, J. C. Chem. Phys. Lett. 1982, 89, 483. Light, J. C.; Hamilton, I. P.; Lill, J. V. J. Chem. Phys. 1985, 82, 1400. Bačić, Z.; Light, J. C. J. Chem. Phys. 1986, 85, 4594. Whitnell, R. M.; Light, J. C. J. Chem. Phys. 1988, 89, 3674.
52. Lill, J. V.; Parker, G. A.; Light, J. C. Chem. Phys. Lett. 1982, 89, 483. Light, J. C.; Hamilton, I. P.; Lill, J. V. J. Chem. Phys. 1985, 82, 1400. Bačić, Z.; Light, J. C. J. Chem. Phys. 1986, 85, 4594. Whitnell, R. M.; Light, J. C. J. Chem. Phys. 1988, 89, 3674.
53. Colbert, D. T.; Miller, W. H. J. Chem. Phys. 1992, 96, 1982.
54. Tal-Ezer, H.; Kosloff, R. J. Chem. Phys. 1984, 81, 3967.
55. Gray, S. K.; Manolopoulos, D. E. J. Chem. Phys. 1996, 104, 7099.
56. Feit, M. D.; Fleck, Jr., J. A.; Steiger, A. J. Comput. Phys. 1982, 47, 412.
57. Rosenman, E.; Hochman-Kowal, S.; Persky, A.; Baer, M. Chem. Phys. Lett. 1996, 257, 421.
58. Trnhlar, D. G. J. Chem. Phys. 1972, 56, 3189.
59. Muckerman, J. T.; Newton, M. D. J. Chem. Phys. 1972, 56, 3191.
60. Aoiz, F. J.; Bañares, L.; Herrero, V. J.; Sáez Rábanos, V.; Stark, K.; Werner, H. J. Chem. Phys. Lett. 1994, 223, 215. Aoiz, F. J.; Bañares, L.; Herrero, V. J.; Sáez Rábanos, V.; Stark, K.; Werner, H. J. J. Chem. Phys. 1994, 98, 10665. Aoiz, F. J.; Bañares, L.; Herrero, V. J.; Sáez Rábanos, V.; Stark, K.; Werner, H. J. J. Chem. Phys. 1995, 102, 9248.
61. Aoiz, F. J.; Bañares, L.; Herrero, V. J.; Sáez Rábanos, V.; Stark, K.; Werner, H. J. Chem. Phys. Lett. 1994, 223, 215. Aoiz, F. J.; Bañares, L.; Herrero, V. J.; Sáez Rábanos, V.; Stark, K.; Werner, H. J. J. Chem. Phys. 1994, 98, 10665. Aoiz, F. J.; Bañares, L.; Herrero, V. J.; Sáez Rábanos, V.; Stark, K.; Werner, H. J. J. Chem. Phys. 1995, 102, 9248.
62. Aoiz, F. J.; Bañares, L.; Herrero, V. J.; Sáez Rábanos, V.; Stark, K.; Werner, H. J. Chem. Phys. Lett. 1994, 223, 215. Aoiz, F. J.; Bañares, L.; Herrero, V. J.; Sáez Rábanos, V.; Stark, K.; Werner, H. J. J. Chem. Phys. 1994, 98, 10665. Aoiz, F. J.; Bañares, L.; Herrero, V. J.; Sáez Rábanos, V.; Stark, K.; Werner, H. J. J. Chem. Phys. 1995, 102, 9248.
63. Castillo, J. F.; Manolopoulos, D. E.; Stark, K.; Werner, H. J. J. Chem. Phys. 1996, 104, 6531.
64. Wurzberg, E.; Houston, P. L. J. Chem. Phys. 1980, 72, 4811.
65. Stevens, P. S.; Brune, W. H.; Anderson, J. G. J. Phys. Chem. 1989, 93, 4068.
66. Heidner, III, R. F.; Bott, J. F.; Gardner, C. E.; Melzer, J. E. J. Chem. Phys. 1980, 72, 4815.
67. We thank the referee for suggesting that these issues be noted.