Time-dependent quantum mechanical calculations on H+O2 for total angular momentum J>0

Journal of Chemical Physics

Volumn 108, Issue 13, 1998, Pages 5404-5413

  Meijer, Anthony J H M ^a   Goldfield, Evelyn M ^a  

^a WAYNE STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0343948561     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.475929     Document Type: Article

References (91)

1. W. C. Gardiner, Combustion Chemistry (Springer, Berlin, 1984).
2. N. Fujii and K. S. Shin, Chem. Phys. Lett. 151, 461 (1988).
3. K. S. Shin and J. V. Michael, J. Chem. Phys. 95, 263 (1991).
4. T. Yuan, C. Wang, C.-L. Yu, M. Frenklach, and M. J. Rabinowitz, J. Phys. Chem. 95, 1258 (1991).
5. H. Yang, W. C. Gardiner, K. S. Shin, and N. Fujii, Chem. Phys. Lett. 231, 449 (1994).
6. H. Du and J. P. Hessler, J. Chem. Phys. 96, 1077 (1992).
7. C-L. Yu, M. Frenklach, D. A. Masten, R. K. Hanson, and C. T. Bowman, J. Phys. Chem. 98, 4770 (1994).
8. Y. Matsumi, N. Shafer, K. Tonokura, M. Kawasaki, and H. L. Kim, J. Chem. Phys. 95, 4972 (1991).
9. A. Jacobs, H. R. Volpp, and J. Wolfrum, Chem. Phys. Lett. 177, 200 (1991).
10. K. Keßler and K. Kleinermanns, J. Chem. Phys. 97, 374 (1992).
11. A. Jacobs, F. M. Schuler, H. R. Volpp, M. Wahl, and J. Wolfrum, Ber. Bunsenges. Phys. Chem. 94, 1390 (1990).
12. S.-O. Ryu, S. M. Hwang, and M. J. Rabinowitz, J. Phys. Chem. 99, 13984 (1995).
13. K. Honma, J. Chem. Phys. 102, 7856 (1995).
14. K. Kleinermanns, Radiochim. Acta 43, 118 (1988).
15. H. L. Kim, M. A. Wickramaaratchi, X. Zheng, and G. E. Hall, J. Chem. Phys. 101, 2033 (1994).
16. M. J. Bronikowski, R. Zhang, D. J. Rakestraw, and R. N. Zare, Chem. Phys. Lett. 156, 7 (1989).
17. A. Banerjee and N. P. Adams, Int. J. Quantum Chem. S25, 311 (1991).
18. J. A. Miller and B. C. Garrett, Int. 3. Chem. Kinet. 29, 275 (1997).
19. A. J. C. Varandas Mol. Phys. 85, 1159 (1995).
20. A. J. C. Varandas, Chem. Phys. Lett. 235, 111 (1995).
21. V. Klimo, M. Bittererová, S. Biskupič, and J. Urban, Chem. Phys. 173, 367 (1993).
22. C. J. Cobos, Chem. Phys. Lett. 152, 371 (1988).
23. A. J. C. Varandas, Chem. Phys. Lett. 225, 18 (1994).
24. A. J. C. Varandas, J. Brandão, and M. R. Pastrana, J. Chem. Phys. 96, 5137 (1992).
25. A. J. C. Varandas, J. Chem. Phys. 99, 1076 (1993).
26. K. Kleinermanns and R. Schinke, J. Chem. Phys. 80, 1440 (1984).
27. K. Kleinermanns, E. Linnebach, and M. Pohl, J. Chem. Phys. 91, 2181 (1989).
28. R. A. Fei, X. S. Zheng, and G. E. Hall, J. Phys. Chem. A. 101, 2541 (1997).
29. B. Kendrick and R. T Pack, J. Chem. Phys. 104, 7475 (1996).
30. B. Kendrick and R. T Pack, J. Chem. Phys. 104, 7502 (1996).
31. B. Kendrick and R. T Pack, Chem. Phys. Lett. 235, 291 (1995).
32. J. Q. Dai and J. Z. H. Zhang, J. Phys. Chem. 100, 6898 (1996).
33. D. H. Zhang and J. Z. H. Zhang, J. Chem. Phys. 101, 3671 (1994).
34. R. T Pack, E. A. Butcher, and G. A. Parker, J. Chem. Phys. 102, 5998 (1995).
35. R. T Pack, E. A. Butcher, and G. A. Parker, J. Chem. Phys. 99, 9310 (1993).
36. C. Leforestier and W. H. Miller, J. Chem. Phys. 100, 733 (1994).
37. I. Glassman, Combustion (Academic, New York, 1996).
38. J. A. Miller, R. J. Kee, and C. K. Westbrook, Annu. Rev. Phys. Chem. 41, 345 (1990), and references therein.
39. C. Y. Yang and S. J. Klippenstein, J. Chem. Phys. 103, 7287 (1995), and references therein.
40. C. F. Melius and R. J. Blint, Chem. Phys. Lett. 64, 183 (1979).
41. M. R. Pastrana, L. A. M. Quintales, J. Brandão, and A. J. C. Varandas, J. Phys. Chem. 94, 8073 (1990).
42. V. A. Mandelshtam, H. S. Taylor, and W. H. Miller, J. Chem. Phys. 105, 496 (1996).
43. V. A. Mandelshtam, T. P. Grozdanov, and H. S. Taylor, J. Chem. Phys. 103, 10074 (1995).
44. A. J. Dobbyn, M. Stumpf, H.-M. Keller, and R. Schinke, J. Chem. Phys. 104, 8357 (1996).
45. A. J. Dobbyn, M. Stumpf, H.-M. Keller, and R. Schinke, J. Chem. Phys. 103, 9947 (1995).
46. K. Song, G. H. Peslherbe, W. L. Hase, A. J. Dobbyn, M. Stumpf, and R. Schinke, J. Chem. Phys. 103, 8891 (1995).
47. R. Chen and H. Guo, Chem. Phys. Lett. 277, 191 (1997).
48. X. Wu and E. F. Hayes, J. Chem. Phys. 107, 2705 (1997).
49. E. M. Goldfield and S. K. Gray, Comput. Phys. Commun. 98, 1 (1996).
50. E. M. Goldfield and S. K. Gray, J. Chem. Soc., Faraday Trans. 93, 909 (1997).
51. E. M. Goldfield and S. K. Gray, Chem. Phys. Lett. 276, 1961 (1997).
52. R. Kosloff, J. Phys. Chem. 92, 2087 (1988).
53. See Comput. Phys. Commun. 63, (1991), entire issue.
54. See J. Chem. Soc., Faraday Trans. 93, (1997), entire issue.
55. C. Schwartz, J. Math. Phys. 26, 411 (1985).
56. D. T. Colbert and W. H. Miller, J. Chem. Phys. 96, 1982 (1992).
57. G. C. Groenenboom and D. T. Colbert, J. Chem. Phys. 99, 9681 (1993).
58. J. C. Light, I. P. Hamilton, and J. V. Lill, J. Chem. Phys. 82, 1400 (1985).
59. S. E. Choi and J. C. Light, J. Chem. Phys. 90, 2593 (1989).
60. A. S. Dickinson and P. R. Certain, J. Chem. Phys. 49, 4209 (1968).
61. S. K. Gray and C. E. Wozny, J. Chem. Phys. 91, 7671 (1989).
62. R. T Pack, J. Chem. Phys. 60, 633 (1974), and references therein.
63. Y. Sun, R. S. Judson, and D. J. Kouri, J. Chem. Phys. 90, 241 (1989).
64. G. Herzberg, Molecular Spectra and Molecular Structure (Krieger, Malabar, 1991).
65. J. M. Brown, J. T. Hougen, K.-P. Huber, J. W. C. Johns, I. Kopp, H. Lefebvre-Brion, A. J. Merer, D. A. Ramsay, J. Rostas, and R. N. Zare, J. Mol. Spectrosc. 55, 500 (1975).
66. A. van der Avoird, P. E. S. Wormer, and R. Moszynski, Chem. Rev. 94, 1931 (1994).
67. J. Tennyson and B. T. Sutcliffe, J. Chem. Phys. 77, 4061 (1982).
68. J. Tennyson and B. T. Sutcliffe, J. Mol. Spectrosc. 101, 71 (1983).
69. E. M. Goldfield, S. K. Gray, and L. B. Harding, J. Chem. Phys. 99, 5812 (1993).
70. E. U. Condon and G. H. Shortley, The Theory of Atomic Spectra (Cambridge University Press, Cambridge, 1935).
71. R. T Pack and G. A. Parker, J. Chem. Phys. 87, 3888 (1987).
72. M. E. Rose, Elementary Theory of Angular Momentum (Wiley, New York, 1957).
73. Note the error with the signs in Ref. 57 (Ref. 91).
74. S. K. Gray and D. E. Manolopoulos, J. Chem. Phys. 104, 7099 (1996).
75. D. Kosloff and R. Kosloff, J. Comput. Phys. 63, 363 (1986).
76. R. H. Bisseling, R. Kosloff, and J. Manz, J. Chem. Phys. 83, 993 (1985).
77. W. Gropp, E. Lusk, and A. Skjellum, Using MPI: Portable Parallel Programming with the Message-Passing Interface (MIT Press, Cambridge, MA, 1994).
78. M. Snir, S. W. Otto, S. Huss-Ledermann, D. W. Walker, and J. Dongarra, MPI: The Complete Reference (MIT Press, Cambridge, MA, 1994).
79. See also: WWW:http://www.mcs.anl.gov/mpi and http:// www.mcs.anl.gov/mpi/mpich.
80. E. M. Goldfield, S. K. Gray, and G. C. Schatz, J. Chem. Phys. 102, 8807 (1995).
81. See WWW:http://dynamo.chem.wayne.edu/anthony/publications/pub.html for the full proof in gzipped Postcript format or request it via an e-mail to Anthony Meijer at anthony@dynamo.chem.wayne.edu.
82. A. Messiah, Quantum Mechanics (North-Holland, Amsterdam, 1961).
83. J. P. Maillard, J. Chauville, and A. W. Mantz, J. Mol. Spectrosc. 63, 120 (1976).
84. A. J. H. M. Meijer and E. M. Goldfield (unpublished).
85. R. D. Levine and R. B. Bernstein, Molecular Reaction Dynamics and Chemical Reactivity (Oxford University Press, Oxford, 1987).
86. J. M. Bowman, J. Phys. Chem. 95, 4960 (1991), and references therein.
87. J. M. Bowman, Chem. Phys. Lett. 217, 36 (1994).
88. J. Qi and J. M. Bowman, J. Chem. Phys. 105, 9884 (1996).
89. R. T Pack, in Advances in Molecular Vibrations and Collision Dynamics, edited by J. M. Bowman (JAI Press, Greenwich, CT, 1993), Vol. II-A, pp. 111-145.
90. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes in Fortran: The Art of Scientific Computing, 2nd ed. (Cambridge University Press, New York, 1992).
91. G. C. Groenenboom (private communication).