Comparative study of the quantum dynamics and rate constants of the O(3P) + HCl reaction described by two potential surfaces

Journal of Chemical Physics

Volumn 113, Issue 1, 2000, Pages 227-236

  Skokov, Sergei ^a   Tsuchida, Tomoki ^a   Nanbu, Shinkoh ^b,c   Bowman, Joel M ^a   Gray, Stephen K ^b  

^a EMORY UNIVERSITY   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

^c INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL REACTIONS; DAMPING; EIGENVALUES AND EIGENFUNCTIONS; FOURIER TRANSFORMS; SURFACES; TEMPERATURE;

POTENTIAL ENERGY SURFACE; THERMAL RATE CONSTANT; TRANSMISSION STATE WAVE PACKET; TWO WAVE PACKET PROPAGATION;

QUANTUM THEORY;

EID: 0034230297     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481789     Document Type: Article

References (48)

1. A. R. Ravishankara, G. Smith, R. T. Watson, and D. D. Davis, J. Phys. Chem. 81, 2220 (1977).
2. (a) R. D. H. Brown and I. W. M. Smith, Int. J. Chem. Kinet. 7, 301 (1975);
3. (b) I. W. M. Smith, Acc. Chem. Res. 23, 101 (1990).
4. K. Mahmud, J. S. Kim, and A. Fontijn, J. Phys. Chem. 94, 2994 (1990).
5. R. G. Macdonald and C. B. Moore, J. Chem. Phys. 68, 513 (1978).
6. J. E. Butler, J. W. Hudgens, M. C. Lin, and G. K. Smith, Chem. Phys. Lett. 58, 216 (1978).
7. R. Zhang, W. J. van der Zande, M. J. Bronikowski, and R. N. Zare, J. Chem. Phys. 94, 2704 (1991).
8. H. Koizumi, G. C. Schatz, and M. S. Gordon, J. Chem. Phys. 95, 6421 (1991).
9. W. H. Thompson and W. H. Miller, J. Chem. Phys. 106, 142 (1996).
10. W. H. Thompson and W. H. Miller, J. Chem. Phys. 106, 2164 (1997).
11. O. I. Tolstikhin and H. Nakamura, J. Chem. Phys. 108, 8899 (1998).
12. K. Nobusada and H. Nakamura, J. Phys. Chem. A 103, 6715 (1999).
13. B. Poirer, J. Chem. Phys. 108, 5216 (1998).
14. F. J. Aoiz, L. Bañares, J. F. Castillo, M. Menèdez, and J. E. Verdasco, Phys. Chem. Chem. Phys. 1, 1149 (1999).
15. L. Wang, C. Kalyanaraman, and A. B. McCoy, J. Chem. Phys. 110, 11221 (1999).
16. F. Matzkies and U. Manthe, J. Chem. Phys. 110, 88 (1999).
17. F. Matzkies and U. Manthe, J. Chem. Phys. 112, 130 (2000).
18. B. Ramachandran, J. Senekowitsch, and R. E. Wyatt, Chem. Phys. Lett. 270, 387 (1997).
19. T. C. Allison, B. Ramachandran, J. Senekowitsch, D. G. Truhlar, and R. E. Wyatt, J. Mol. Struct.: THEOCHEM 454, 307 (1998).
20. B. Ramachandran, E. A. Schrader III, J. Senekowitsch, and R. E. Wyatt, J. Chem. Phys. 111, 3862 (1999).
21. M. W. Chase, Jr., NIST-JANAF Thermochemical Tables, 4th ed., J. Phys. Chem. Ref. Data, Monograph 9 (ACS, Washington, DC, 1998).
22. J. M. Bowman, J. Phys. Chem. 95, 4960 (1991).
23. K. Nobusada, H. Nakamura, Y. Lin, and B. Ramachandran, J. Chem. Phys. (to be published).
24. V. Piermarini, F. Gogtas, A. Lagana, and G. G. Balint-Kurti (to be published).
25. S. K. Gray and G. G. Balint-Kurti, J. Chem. Phys. 108, 950 (1998).
26. A. J. H. M. Meijer, E. M. Goldfield, S. K. Gray, and G. G. Balint-Kurti, Chem. Phys. Lett. 293, 270 (1998).
27. G. G. Balint-Kurti, A. I. Gonzales, E. M. Goldfield, and S. K. Gray, Faraday Discuss. 110, 169 (1998).
28. S. K. Gray, E. M. Goldfield, G. C. Schatz, and G. G. Balint-Kurti, Phys. Chem. Chem. Phys. 1, 1141 (1999).
29. S. K. Gray, C. Petrongolo, K. Drukker, and G. C. Schatz, J. Phys. Chem. A 103, 9448 (1999).
30. K. M. Christoffel, Y. Kim, S. Skokov, J. M. Bowman, and S. K. Gray, Chem. Phys. Lett. 315, 275 (1999).
31. S. Skokov and J. M. Bowman, Phys. Chem. Chem. Phys. 2, 495 (2000).
32. W. H. Miller, J. Phys. Chem. A 102, 793 (1998).
33. J. M. Bowman and A. F. Wagner, in Chemical Reaction Dynamics, edited by D. C. Clary (Reidel, Dordrect, 1986), pp. 47-76.
34. R. T. Pack, J. Chem. Phys. 60, 633 (1974).
35. P. McGuire and D. J. Kouri, J. Chem. Phys. 60, 2488 (1974).
36. J. M. Bowman and H. Shnider, J. Chem. Phys. 110, 4428 (1999).
37. Q. Sun, J. M. Bowman, G. C. Schatz, J. R. Sharp, and J. N. L. Connor, J. Chem. Phys. 92, 1677 (1990).
38. S. L. Mielke, G. C. Lynch, D. G. Truhlar, and D. W. Schwenke, Chem. Phys. Lett. 216, 441 (1993).
39. H. Wang, W. H. Thompson, and W. H. Miller, J. Chem. Phys. 107, 7194 (1997).
40. D. H. Zhang and J. Z. H. Zhang, J. Chem. Phys. 110, 7622 (1999).
41. D. T. Colbert and W. H. Miller, J. Chem. Phys. 96, 1982 (1991).
42. J. Echave and D. C. Clary, Chem. Phys. Lett. 190, 225 (1992).
43. D. H. Zhang and J. Z. H. Zhang, J. Chem. Phys. 101, 3671 (1994).
44. V. A. Mandelshtam and H. S. Taylor, J. Chem. Phys. 103, 2903 (1995).
45. F. Gogtas, G. G. Balint-Kurti, and A. R. Offer, J. Chem. Phys. 104, 7927 (1996).
46. K. M. Forsythe and S. K. Gray, J. Chem. Phys. 112, 2623 (2000).
47. D. H. Zhang and J. C. Light, J. Chem. Phys. 104, 6184 (1996).
48. W. H. Miller, J. Am. Chem. Soc. 101, 6810 (1979).