Quasiclassical trajectory calculations for the OH(X2II) and OD(X2II)+HBr reactions: Energy partitioning and rate constants

Journal of Chemical Physics

Volumn 105, Issue 22, 1996, Pages 9897-9911

  Nizamov, B ^a   Setser, D W ^a   Wang, H ^b   Peslherbe, G H ^b   Hase, W L ^b  

^a KANSAS STATE UNIVERSITY   (United States)

^b WAYNE STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000055782     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472855     Document Type: Article

References (79)

1. (a) I. R. Sims, I. W. M. Smith, D. C. Clary, P. Bocherel, and B. R. Rowe, J. Chem. Phys. 101, 1748 (1994)
2. (b) B. D. Canon, J. S. Robertshaw, I. W. M. Smith, and M. D. Williams, Chem. Phys. Lett. 105, 380 (1984)
3. I. W. M. Smith and M. D. Williams, J. Chem. Soc. Faraday Trans. 2 82, 1043 (1986)
4. D. Husain, J. M. C. Plane, and N. K. H. Slater, J. Chem. Soc. Faraday Trans., ibid. 77, 1949 (1981).
5. D. C. Clary, T. S. Stoecklin, and A. G. Wickham, J. Chem. Soc. Faraday Trans. 89, 2185 (1993).
6. D. C. Clary, G. Nyman, and R. Hernandez, J. Chem. Phys. 101, 3704 (1994).
7. N. I. Butkovskaya and D. W. Setser, J. Phys. Chem. 100, 4853 (1996).
8. R. P. Wayne, Chemistry of the Atmosphere (Oxford University Press, Oxford, 1991).
9. D. L. Bunker, Methods Comput. Phys. 10, 289 (1971).
10. R. N. Raff and L. M. Porter, in Dynamics of Molecular Collisions, Part B, edited by W. H. Miller (Plenum, New York, 1970).
11. K. G. Mckendric, D. W. Rakestraw, R. Zhang, and R. N. Zare, J. Phys. Chem. 92, 5530 (1988).
12. K. Tamagake, D. W. Setser, and J. P. Sung, J. Chem. Phys. 73, 2203 (1980).
13. (a) J. C. Polany and J. L. Schriber, in Physical Chemistry, An Advanced Treatise, edited by W. Jost (Academic, New York, 1974), Vol. 6A, p. 383
14. (b) C. A. Parr, J. C. Polanyi and W. H. Wong, J. Chem. Phys. 58, 5 (1973)
15. P. L. Gertitschke, J. Mantz, J. Romelt, and H. H. R. Schor, J. Chem. Phys. 83, 208 (1985).
16. M. Broida and A. Persky, Chem. Phys. 114, 85 (1987); 133, 405 (1989).
17. A. Persky and H. Kornweitz, Chem. Phys. 130, 129 (1989); 133, 415 (1989).
18. (a) J. M. Bowman and G. C. Sehatz, Annu. Rev. Phys. Chem. 46, 169 (1995)
19. (b) G. C. Schatz, J. Phys. Chem. 99, 516 (1995).
20. G. C. Schatz and H. Elgersma, Chem. Phys. Lett. 73, 21 (1980).
21. D. C. Clary, J. Phys. Chem. 98, 10678 (1994).
22. J. Urban and V. Staemmler, Chem. Phys. 178, 279 (1993).
23. (a) V. S. Melissas and D. G. Truhlar, J. Chem. Phys. 99, 1013 (1993)
24. (b) J. S. Francisco, ibid. 96, 7597 (1992).
25. M. C. Hsiao, A. Sinha, and F. F. Crim, J. Phys. Chem. 95, 8263 (1991).
26. R. B. Metz, J. D. Thoemke, J. M. Pfeiffer, and F. F. Crim, J. Chem. Phys. 99, 1744 (1993).
27. (a) M. J. Bronikowski, W. R. Simpson, and R. N. Zare, J. Phys. Chem. 97, 2194, 2204 (1993)
28. (b) R. N. Zare, Nature 365, 105 (1993).
29. A. Sinha, J. D. Thoemke, and F. F. Crim, J. Chem. Phys. 96, 372 (1992).
30. E. Arunan, G. Manke II, and D. W. Setser, Chem. Phys. Lett. 207, 81 (1993).
31. A. N. Brooks and D. C. Clary, J. Chem. Phys. 92, 4178 (1990).
32. R. D. Levine, J. Phys. Chem. 94, 8872 (1990).
33. J. N. Murrell and S. Carter, J. Phys. Chem. 88, 4887 (1984).
34. W. L. Hase, R. J. Duchovic, X. Hu, K. F. Lim, D.-H. Lu, G. H. Peslherbe, K. N. Swamy, S. R. Van de Linde, H. Wang, and R. J. Wolf, Quantum Chemistry Program Exchange 16, 671 (1996).
35. VENUS is an enhanced version of MERCURY, W. L. Hase, QCPE 3, 343 (1983).
36. D. G. Truhlar and A. Kuppermann, J. Am. Chem. Soc. 93, 1840 (1971).
37. (a) K. Fukui, J. Phys. Chem. 74, 4161 (1970)
38. (b) K. Fukui, S. Sato, and H. Fujimoto, J. Am. Chem. Soc. 97, 1 (1975).
39. W. H. Miller, N. C. Handy, and J. E. Adams, J. Chem. Phys. 72, 99 (1980).
40. K. Morokuma and S. Kato, in Potential Energy Surfaces and Dynamics Calculations, edited by D. G. Truhlar (Plenum, New York, 1981).
41. W. L. Hase, J. Chem. Phys. 64, 2442 (1976).
42. D. G. Truhlar and B. C. Garret, Ace. Chem. Res. 13, 440 (1980).
43. W. L. Hase and D. M. Wardlaw, in Bimolecular Collisions, edited by M. N. R. Ashford and J. E. Baggot (Royal Society of Chemistry, London, 1989).
44. D. M. Wardlaw and R. A. Marcus, J. Phys. Chem. 90, 5383 (1986).
45. K. Song, G. H. Peslherbe, W. L. Hase, A. J. Dobbyn, H. Stumpf, and R. Schinke, J. Chem. Phys. 103, 8891 (1995).
46. C. F. Jackels, Z. Gu, and D. G. Truhlar, J. Chem. Phys. 102, 3188 (1995).
47. X. Hu and W. L. Hase, J. Chem. Phys. 95, 8073 (1991).
48. (a) K. Song, P. de Sainte Claire, and W. L. Hase, Phys. Rev. B 52, 2949 (1995)
49. (b) P. de Sainte Claire, P. Barbarat, and W. L. Hase, J. Chem. Phys. 101, 2476 (1994).
50. S. R. Van de Linde and W. L. Hase, Comp. Phys. Commun. 5, 17 (1988).
51. D. W. Noid, M. L. Koszykowski, and R. A. Marcus, J. Chem. Phys. 67, 404 (1977).
52. (a) K. S. Sorbie, Mol. Phys. 32, 1577 (1976)
53. (b) K. S. Sorbie and N. C. Handy, ibid. 32, 1327 (1976).
54. C. W. Eaker, G. C. Schatz, N. DeLeon, and E. J. Heller, J. Chem. Phys. 81, 5913 (1984).
55. C. C. Martens and G. S. Ezra, J. Chem. Phys. 83, 2290 (1985).
56. R. T. Skodje, F. Boronde, and W. P. Reinhardt, J. Chem. Phys. 82, 4611 (1985).
57. B. R. Johnson, J. Chem. Phys. 83, 1204 (1985).
58. R. J. Duchovic and G. C. Schatz, J. Chem. Phys. 84, 2239 (1986).
59. K. Sohlberg and R. B. Shirts, J. Chem. Phys. 101, 7763 (1994).
60. H. B. G. Casimir, Ph.D. thesis, Leyden, 1931.
61. C. Eckart, Phys. Rev. 46, 383 (1934); 47, 552 (1935).
62. A. Sayvetz, J. Chem. Phys. 6, 383 (1939).
63. L. M. Raff, J. Chem. Phys. 89, 5680 (1988).
64. R. T. Lawton and M. S. Child, Mol. Phys. 37, 1799 (1979); 44, 709 (1981).
65. C. Jaffe and P. Brummer, J. Chem. Phys. 73, 5646 (1980).
66. E. L. Sibert, W. P. Reinhardt, and J. T. Hynes, J. Chem. Phys. 77, 3583 (1982).
67. A. J. E. Varandas and J. M. C. Marques, J. Chem. Phys. 97, 4050 (1992); 100, 1908 (1994).
68. M. C. Gutzwiller, Chaos in Classical and Quantum Mechanics (Springer, New York, 1990).
69. J. S. Hutchinson, in Advances in Classical Trajectory Methods, edited by W. L. Hase (JAI, Greenwich, CT, 1992), Vol. 1.
70. F. J. Aoiz, L. Banares, V. J. Herrero, V. S. Rabanos, K. Stark, and H.-J. Werner, J. Chem. Phys. 102, 9248 (1995).
71. A. Kuppermann, Theoretical Chemistry Theory of Scattering, Papers in Honor of H. Eyring, edited by D. Henderson (Academic, New York, 1981), Vol. 6, p. 86.
72. K. N. Swamy and W. L. Hase, J. Phys. Chem. 87, 4715 (1983).
73. Y. Guo and D. L. Thompson, J. Chem. Phys. 104, 576 (1996).
74. J. W. Moore and R. G. Pearson, Kinetics and Mechanisms, 3rd ed. (Wiley, New York, 1991). p. 171.
75. S. A. Wright and P. J. Dagdigian, J. Chem. Phys. 103, 6479 (1995).
76. (a) G. Nyman and D. C. Clary, J. Chem. Phys. 101, 5756 (1994)
77. (b) G. Nyman, J. Chem. Phys., ibid. 1044, 6154 (1996).
78. (a) N. Butkovskaya and D. W. Setser, J. Chem. Phys. (to be published)
79. (b) N. Butkovskaya and D. W. Setser (unpublished).