Quantum reaction dynamics of O(3P)+HCl on a new ab initio potential energy surface

Journal of Chemical Physics

Volumn 113, Issue 3, 2000, Pages 1018-1026

  Nobusada, Katsuyuki ^a   Nakamura, Hiroki ^b   Lin, Yongjing ^c   Ramachandran, B ^c  

^a HOKKAIDO UNIVERSITY   (Japan)

^b INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

^c Louisiana Tech University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; ELECTRON RESONANCE; ELECTRON TRANSITIONS; ELECTRON TUNNELING; ELECTRONIC DENSITY OF STATES; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; NONLINEAR EQUATIONS; OXIDES; POTENTIAL ENERGY; SURFACE TOPOGRAPHY;

QUANTUM REACTION DYNAMICS; QUASICLASSICAL TRAJECTORY CALCULATIONS; THERMAL RATE CONSTANTS;

QUANTUM THEORY;

EID: 0034230061     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481917     Document Type: Article

References (39)

1. O. I. Tolstikhin and H. Nakamura, J. Chem. Phys. 108, 8899 (1998).
2. K. Nobusada, O. I. Tolstikhin, and H. Nakamura, J. Chem. Phys. 108, 8922 (1998).
3. K. Nobusada, O. I. Tolstikhin, and H. Nakamura, J. Phys. Chem. A 102, 9445 (1998).
4. K. Nobusada, O. I. Tolstikhin, and H. Nakamura, J. Mol. Struct.: THEOCHEM 461-462, 137 (1999).
5. G. V. Mil'nikov, O. I. Tolstikhin, K. Nobusada, and H. Nakamura, Phys. Chem. Chem. Phys. 1, 1159 (1999).
6. O. I. Tolstikhin, S. Watanabe, and M. Matsuzawa, Phys. Rev. Lett. 74, 3573 (1995).
7. L. M. Delves, Nucl. Phys. 9, 391 (1958/59);
8. L. M. Delves, Nucl. Phys. 20, 275 (1960).
9. F. T. Smith, J. Math. Phys. 3, 735 (1962);
10. R. C. Witten and F. T. Smith, J. Math. Phys. ibid. 9, 1103 (1968).
11. A. Ohsaki and H. Nakamura, Phys. Rep. 187, 1 (1990).
12. A. Persky and M. Broida, J. Chem. Phys. 81, 4352 (1984).
13. H. Koizumi, G. C. Schatz, and M. S. Gordon, J. Chem. Phys. 95, 6421 (1991).
14. B. Ramachandran, J. Senekowitsch, and R. E. Wyatt, Chem. Phys. Lett. 270, 387 (1997).
15. F. B. Brown and D. G. Truhlar, Chem. Phys. Lett. 117, 307 (1985).
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, E. A. Schrader, III, J. Senekowitsch, and R. E. Wyatt, J. Chem. Phys. 111, 3862 (1999).
18. D. J. Rakestraw, K. G. McKendrick, and R. N. Zare, J. Chem. Phys. 87, 7341 (1987);
19. R. Zhang, W. J. van der Zande, M. J. Bronikowski, and R. N. Zare, J. Chem. Phys. ibid. 94, 2704 (1991).
20. B. Ramachandran, J. Chem. Phys. 112, 3680 (2000).
21. L. Wang, C. Kalyanaraman, and A. B. McCoy, J. Chem. Phys. 110, 11221 (1999).
22. S. Skokov, T. Tsuchida, S. Nanbu, J. M. Bowman, and S. K. Gray, J. Chem. Phys. (to be published).
23. V. Piermarini, F. Gogtas, A. Lagana, and G. G. Balint-Kurti (unpublished).
24. J. M. Bowman, J. Phys. Chem. 95, 4960 (1991).
25. D. H. Zhang, J. C. Light, and S.-Y. Lee, J. Chem. Phys. 109, 79 (1998);
26. D. H. Zhang and J. Z. H. Zhang, J. Chem. Phys. ibid. 110, 7622 (1999).
27. J. M. Bowman and H. M. Shnider, J. Chem. Phys. 110, 4428 (1999).
28. K. Nobusada and H. Nakamura, J. Phys. Chem. A 103, 6715 (1999).
29. O. I. Tolstikhin, S. Watanabe, and M. Matsuzawa, J. Phys. B 29, L389 (1996).
30. K. L. Baluja, P. G. Burke, and L. A. Morgan, Comput. Phys. Commun. 27, 299 (1982).
31. M. B. Faist, J. T. Muckerman, and F. E. Schubert, J. Chem. Phys. 69, 4087 (1978).
32. D. G. Truhlar and J. T. Muckerman, in Atom-Molecule Collision Theory: A Guide to the Experimentalist, edited by R. B. Bernstein (Plenum, New York, 1979).
33. D. L. Bunker, Methods Comput. Phys. 10, 287 (1971). The error in Eq. (16) of this work has been corrected in the present calculations.
34. F. J. Aoiz, L. Bañares, J. F. Castillo, M. Menéndez, and J. E. Verdasco, Phys. Chem. Chem. Phys. 1, 1149 (1999).
35. C. Zhu, H. Nakamura, and K. Nobusada, Phys. Chem. Chem. Phys. 2, 557 (2000).
36. R. D. H. Brown and I. W. M. Smith, Int. J. Chem. Kinet. 7, 301 (1975).
37. W. Hack, G. Mex, and H. G. Wagner, Ber. Bunsenges. Phys. Chem. 81, 677 (1977).
38. D. L. Singleton and R. J. Cvetanović, Int. J. Chem. Kinet. 13, 945 (1981).
39. K. Mahmud, J.-S. Kim, and A. Fontijn, J. Phys. Chem. 94, 2994 (1990).