Conventional transition state theory/Rice-Ramsperger-Kassel-Marcus theory calculations of thermal termolecular rate coefficients for H(D)+O2+M

Journal of Chemical Physics

Volumn 105, Issue 23, 1996, Pages 10367-10379

  Duchovic, Ronald J ^a   Pettigrew, J David ^a   Welling, Beth ^a   Shipchandler, Taha ^a  

^a PURDUE UNIVERSITY FORT WAYNE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000559190     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472992     Document Type: Article

References (71)

1. J. A. Miller, J. Chem. Phys. 84, 6170 (1986).
2. K.-J. Hsu, J. L. Durant, and F. Kaufman, J. Phys. Chem. 91, 1895 (1987).
3. M. J. Kurylo, J. Phys. Chem. 76, 3518 (1972).
4. K. L. Carleton, W. J. Kessler, and W. J. Marinelli, J. Phys. Chem. 97, 6412 (1993).
5. F. S. Larkin and B. A. Thrush, Discuss. Farad. Soc. 37, 112 (1964).
6. F. Kaufman, Proc. R. Soc. London Ser. A 247, 123 (1958).
7. C. J. Jachimowski, "An analytical study of the hydrogen-air reaction mechanism with application to scramjet combustion," NASA TP-2791, 1988.
8. M. A. A. Clyne and B. A. Thrush, Proc. R. Soc. London Ser. A 275, 559 (1963).
9. O. B. Skinner and G. H. Ringrose, J. Chem. Phys. 42, 2190 (1964).
10. R. W. Getzinger and G. L. Schott, J. Chem. Phys. 43, 3237 (1965).
11. D. Gutman, E. A. Hardwidge, F. A. Dougherty, and R. W. Lutz, J. Chem. Phys. 47, 4400 (1967).
12. W. P. Bishop and L. M. Dorfman, J. Chem. Phys. 52, 3210 (1969), and references therein.
13. R. W. Getzinger and L. S. Blair, Combust. Flame 13, 271 (1969).
14. L. S. Blair and R. W. Getzinger, Combust. Flame, 14, 5 (1970).
15. T. Hikida, J. A. Eyre, and L. M. Dorfman, J. Chem. Phys. 54, 3422 (1971).
16. J. J. Ahumada, J. V. Michael, and D. T. Osborne, J. Chem. Phys. 57, 3736 (1972).
17. A. A. Westenberg and N. deHaas, J. Phys. Chem. 76, 1586 (1972).
18. W. Wong and D. D. Davis, Int. J. Chem. Kin. 6, 401 (1974).
19. M. W. Slack, Combust. Flame, 28, 241 (1977).
20. C. J. Cobos, H. Hippler, and J. Troe, J. Phys. Chem. 89, 342 (1985).
21. K.-J. Hsu, S. M. Anderson, J. L. Durant, and F. Kaufman, J. Phys. Chem. 93, 1018 (1989).
22. S. P. Walch, C. M. Rohlfing, C. F. Melius, and C. W. Bauschlicher, J. Chem. Phys. 88, 6273 (1988).
23. S. P. Walch and C. M. Rohlfing, J. Chem. Phys. 91, 2373 (1989).
24. S. P. Walch and R. J. Duchovic, J. Chem. Phys. 94, 7068 (1991).
25. M. R. Pastrana, L. A. M. Quintales, J. Brandao, and A. J. C. Varandas, J. Phys. Chem. 94, 8073 (1990).
26. A. J. C. Varandas, J. Brandao, and L. A. M.'Quintales, J. Phys. Chem. 92, 3732 (1988).
27. A. J. C. Varandas, J. Brandao, and M. R. Pastrana, J. Chem. Phys. 96, 5137 (1992).
28. A. J. C. Varandas, J. Chem. Phys. 99, 1076 (1993).
29. B. Kendrick and R. T Pack, J. Chem. Phys. 102, 1994 (1995).
30. B. Kendrick and R. T Pack, Chem. Phys. Lett. 235, 291 (1995).
31. R. T. Pack, E. A. Butcher, and G. A. Parker, J. Chem. Phys. 102, 5998 (1995).
32. A. J. C. Varandas and A. I. Voronin, J. Phys. Chem. 99, 15 846 (1995).
33. R. J. Duchovic and J. D. Pettigrew, J. Phys. Chem. 98, 10794 (1994).
34. R. G. Gilbert and S. C. Smith, Tlieory of Unimolecular and Recombination Reactions (Blackwell, Oxford, 1990).
35. J. Troe, J. Chem. Phys. 66, 4745 (1977).
36. J. Troe, J. Chem. Phys. 66, 4758 (1977).
37. J. Troe, J. Phys. Chem. 83, 114 (1979).
38. J. Troe, Ber. Bunsenges. Phys. Chem. 87, 161 (1983).
39. R. G. Gilbert, K. Luther, and J. Troe, Ber. Bunsenges. Phys. Chem. 87, 169 (1983).
40. J. Troe, J. Chem. Phys. 97, 288 (1992).
41. K. J. Holstein, E. H. Fink, J. Wildt, R. Winter, and F. Zabel, J. Phys. Chem. 87, 3943 (1983).
42. J. Troe, 22nd Symposium (International) on Combustion (The Combustion Institute, Pittsburgh 1988).
43. C. J. Cobos, Chem. Phys. Lett. 152, 371 (1988).
44. J. Troe, J. Chem. Phys. 90, 3485 (1986).
45. J. A. Miller and N. J. Brown, J. Phys. Chem. 86, 772 (1982).
46. C. Leforestier and W. H. Miller, J. Chem. Phys. 100, 733 (1994).
47. K. Song, G. H. Peslherbe, W. L. Hase, A. J. Dobbyn, M. Stumpf, and R. Schinke, J. Chem. Phys. 103, 8891 (1995).
48. A. J. Dobbyn, M. Stumpf, H.-M. Keller, W. L. Hase, and R. Schinke, J. Chem. Phys. 102, 5867 (1995).
49. M. Quack and J. Troe, Ber. Bunsenges. Phys. Chem. 78, 240 (1974).
50. A. J. Dobbyn, M. Stumpf, H.-M. Keller, and R. Schinke, J. Chem. Phys. 103. 9947 (1995).
51. A. J. Dobbyn, M. Stumpf, H.-M. Keller, and R. Schinke, J. Chem. Phys. 104. 8357 (1996).
52. V. A. Mandelshtam, T. P. Grozdanov, and H. S. Taylor, J. Chem. Phys. 103, 10074(1995).
53. J. Dai and J. Z. H. Zhang, J. Phys. Chem. 100, 6898 (1996).
54. B. Kendrick and R. T Pack, J. Chem. Phys. 104, 7502 (1996).
55. D. H. Zhang and J. Z. H. Zhang, J. Chem. Phys. 101, 3671 (1994).
56. J. Dai and J. Z. H. Zhang, J. Chem. Phys. 104, 3664 (1996).
57. H. Du and J. P. Hessler, J. Chem. Phys. 96, 1077 (1992).
58. K. S. Shin and J. V. Michael, J. Chem. Phys. 95, 262 (1991).
59. C.-Y. Yang and S. J. Klippenstein, J. Chem. Phys. 103, 7287 (1995).
60. A. F. Wagner with modifications by R. J. Duchovic, KAPPA: A FORTRAN program to calculate rate coefficients for unimolecular and recombination reactions, unpublished.
61. R. G. Gilbert, M. J. T. Jordan, and S. C. Smith, UNIMOL: A suite of FORTRAN programs to calculate rate coefficients for unimolecular and recombination reactions, Unpublished, available from authors.
62. H. Hippler, J. Troe, and H. J. Wendelken, J. Chem. Phys. 78, 6709 (1983).
63. A. R. Whyte, K. F. Lim, R. G. Gilbert, and W. L. Hase, Chem. Phys. Lett. 152, 377 (1988).
64. K. F. Lim and R. G. Gilbert, J. Chem. Phys. 92, 1819 (1990).
65. G. Lendvay and G. C. Schatz, J. Phys. Chem. 94, 8864 (1990).
66. G. Lendvay and G. C. Schatz, J. Phys. Chem. 95, 8748 (1991).
67. G. Lendvay and G. C. Schatz, J. Phys. Chem. 96, 3752 (1992).
68. L. Zhu, W. Chen, W. L. Hase, and E. W. Kaiser, J. Phys. Chem. 97, 311 (1993).
69. K. Song and W. L. Hase (private communication).
70. A. J. C. Varandas, A. A. C. C. Pais, J. M. C. Marques, and W. Wang, Chem. Phys. Lett. 249, 264 (1996).
71. V. A. Mandelshtam, H. S. Taylor, and W. H. Miller, J. Chem. Phys. 105, 496 (1996).