Energy disposal in the O(3P) + HCl reaction: Classical dynamics and comparison to experiment

Journal of Chemical Physics

Volumn 112, Issue 8, 2000, Pages 3680-3688

  Ramachandran, B ^a  

^a Louisiana Tech University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000453610     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.480520     Document Type: Article

References (44)

1. J. C. Polanyi, Acc. Chem, Res. 5, 161 (1972), and the references therein.
2. J. C. Polanyi, Science 236, 680 (1987).
3. M. Kneba and J. Wolfrum, Annu. Rev. Phys. Chem. 31, 47 (1980).
4. N. Sathyamurthy, Chem. Rev. 83, 601 (1983).
5. I. W. M. Smith, Acc. Chem. Res. 23, 101 (1990).
6. R. J. Rakestraw, K. G. McKendrick, and R. N. Zare, J. Chem. Phys. 87, 7341 (1987).
7. R. Zhang, W. J. van der Zande, M. J. Bronikowski, and R. N. Zare, J. Chem. Phys. 94, 2704 (1991).
8. We adopt the convention of using unprimed variables for reactants and primed ones for products.
9. B. Ramachandran, E. A. Schrader III, J. Senekowitsch, and R. E. Wyatt, J. Chem. Phys. 111, 3862 (1999).
10. D. G. Truhlar, A. D. Issacson, and B. C. Garrett, in Theory of Chemical Reaction Dynamics, edited by M. Baer (Chemical Rubber, Boca Raton, 1985), and references therein.
11. Y.-P. Liu, D.-h. Lu, A. Gonzàlez-Lafont, D. G. Truhlar, and B. C. Garrett, J. Am. Chem. Soc. 115, 7806 (1993).
12. T. C. Allison, B. Ramachandran, D. G. Truhlar, and R. E. Wyatt, J. Phys. Chem. (to be submitted).
13. W. H. Thompson and W. H. Miller, J. Chem. Phys. 106, 142 (1997); 107, 2164 (1997).
14. W. H. Thompson and W. H. Miller, J. Chem. Phys. 106, 142 (1997); 107, 2164 (1997).
15. B. Poirier, J. Chem. Phys. 108, 5216 (1998).
16. T. C. Allison, B. Ramachandran, J. Senekowitsch, D. G. Truhlar, and R. E. Wyatt, J. Mol. Struct.: THEOCHEM 454, 307 (1998).
17. B. Ramachandran, unpublished QCT calculations on various versions that preceded the S4 surface.
18. F. Matzkies and U. Manthe, J. Chem. Phys. 110, 88 (1999).
19. F. J. Aoiz, L. Bañares, J. F. Castillo, M. Menéndez, and J. E. Verdasco, Phys. Chem. Chem. Phys. 1, 1149 (1999).
20. H. Koizumi, G. C. Schatz, and M. S. Gordon, J. Chem. Phys. 95, 6421 (1991).
21. B. Ramachandran, I. Senekowitsch, and R. E. Wyatt, Chem. Phys. Lett. 270, 387 (1997).
22. L. Wang, C. Kalyanaraman, and A. B. McCoy, J. Chem. Phys. 110, 11221 (1999).
23. K. Schulten and R. G. Gordon, J. Chem. Phys. 64, 2918 (1976).
24. K. G. McKendrick, D. J. Rakestraw, and R. N. Zare, J. Phys. Chem. 92, 5530 (1988).
25. K. Nobusada, K. Moribayashi, and H. Nakamura, J. Chem. Soc., Faraday Trans. 93, 721 (1997).
26. F. J. Aoiz, V. J. Herrero, and V. Sáez Rábanos, J. Phys. Chem. 97, 7423 (1992).
27. F. J. Aoiz, L. Bañares, V. J. Herrero, V. Sáez Rábanos, L. Schneider, and R. E. Wyatt, J. Chem. Phys. 101, 5781 (1994).
28. L. Schneider, K. Seekamp-Rahn, J. Borkowski, E. Wrede, K. H. Welge, F. J. Aoiz, L. Bañares, M. J. D'Melllo, V. Sáez Rábanos, and R. E. Wyatt, Science 269, 207 (1995).
29. F. J. Aoiz, L. Bañares, T. Diez-Rojo, V. J. Herrero, and V. Sáez, Rábanos, J. Phys. Chem. 100, 4071 (1996).
30. F. J. Aoiz, M. T. Martinez, M. Menéndez, V. Sáez, Rábanos, and J. E. Verdasco, Chem. Phys. Lett. 299, 25 (1999).
31. B. Ramachandran, E. A. Schrader III, D. Adcock, and R. E. Wyatt, Phys. Chem. Chem. Phys. (to be submitted).
32. 3A′ state to represent the angular dependence of the potential at the saddle point.
33. R. D. Levine and R. B. Bernstein, Molecular Reaction Dynamics and Chemical Reactivity (Oxford, New York, 1987).
34. H. Zacharias, M. Geilhaupt, K. Meier, and K. H. Welge, J. Chem. Phys. 74, 218 (1981).
35. V. P. Hradil, T. Suzuki, S. A. Hewitt, P. L. Houston, and B. J. Whitaker, J. Chem. Phys. 99, 4455 (1993).
36. J. T. Muckerman and D. G. Truhlar, in Atom-Molecule Collision Theory: A Guide to the Experimentalist, edited by R. B. Bernstein (Plenum, New York, 1979).
37. M. S. Gordon, K. K. Baldridge, D. E. Bernholdt, and R. J. Bartlett, Chem. Phys. Lett. 158, 189 (1989).
38. P. A. Elofson and L. Holmlid, Chem. Phys. Lett. 166, 112 (1990).
39. G. C. Schatz, B. Amaee, and J. N. L. Connor, Chem. Phys. Lett. 132, 1 (1986).
40. G. C. Schatz, B. Amaee, and J. N. L. Connor, J. Chem. Phys. 92, 4893 (1990).
41. G. C. Schatz, D. Sokolovski, and J. N. L. Connor, Can. J. Chem. 72, 903 (1994).
42. P. M. Aker, and J. P. Fulmer, J. Chem. Phys. 99, 244 (1993).
43. Or, rather, ΔV→ΔV′, which refers to the energy in excess of that required to surmount the barrier.
44. M. A. Nazar, J. C. Polanyi, and W. J. Skrlac, Chem. Phys. Lett. 29, 473 (1974).