Further partitioning of the reactant-product decoupling equations of state-to-state reactive scattering and their solution by the time-independent wave-packet method

Journal of Chemical Physics

Volumn 107, Issue 19, 1997, Pages 7816-7824

  Althorpe, Stuart C ^a   Kouri, Donald J ^a   Hoffman, David K ^b  

^a University of Houston   (United States)

^b IOWA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CALCULATIONS; EQUATIONS OF MOTION; KINETIC THEORY; MOLECULAR DYNAMICS; MOLECULES; PROBABILITY; PROBLEM SOLVING; SCATTERING;

CHEBYSHEV PROPAGATOR; REACTANT PRODUCT DECOUPLING EQUATION; STATE TO STATE REACTIVE SCATTERING; WAVE FUNCTION; WAVE PACKET METHOD;

CHEMICAL REACTIONS;

EID: 0031270342     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.475095     Document Type: Article

References (31)

1. T. Peng and J. Z. H. Zhang, J. Chem. Phys. 105, 6072 (1996); W. Zhu, T. Peng, and J. Z. H. Zhang, ibid. 106, 1742 (1997).
2. T. Peng and J. Z. H. Zhang, J. Chem. Phys. 105, 6072 (1996); W. Zhu, T. Peng, and J. Z. H. Zhang, ibid. 106, 1742 (1997).
3. D. Neuhauser and M. Baer, J. Chem. Phys. 90, 4351 (1989); D. Neuhauser, M. Baer, R. S. Judson, and D. J. Kouri, ibid. 90, 5882 (1989); Comput. Phys. Commun. 63, 460 (1990).
4. D. Neuhauser and M. Baer, J. Chem. Phys. 90, 4351 (1989); D. Neuhauser, M. Baer, R. S. Judson, and D. J. Kouri, ibid. 90, 5882 (1989); Comput. Phys. Commun. 63, 460 (1990).
5. D. Neuhauser and M. Baer, J. Chem. Phys. 90, 4351 (1989); D. Neuhauser, M. Baer, R. S. Judson, and D. J. Kouri, ibid. 90, 5882 (1989); Comput. Phys. Commun. 63, 460 (1990).
6. D. H. Zhang and J. C. Light, J. Chem. Phys. 105, 1291 (1996).
7. W. Zhu, J. Dai, J. Z. H. Zhang, and D. H. Zhang, J. Chem. Phys. 105, 4881 (1996).
8. D. J. Kouri, D. K. Hoffman, T. Peng, and J. H. Z. Zhang, Chem. Phys. Lett. 262, 519 (1996).
9. S. C. Althorpe, D. J. Kouri, and D. K. Hoffman, J. Chem. Phys. 106, 7629 (1997).
10. S. C. Althorpe, D. J. Kouri, D. K. Hoffman, and J. Z. H. Zhang, J. Chem. Soc. Faraday Trans. 93, 703 (1997).
11. S. C. Althorpe, D. J. Kouri, and D. K. Hoffman, Chem. Phys. Lett. (to be published).
12. R. S. Judson, D. B. McGarrah, O. A. Sharafeddin, D. J. Kouri, and D. K. Hoffman, J. Chem. Phys. 94, 3577 (1991).
13. W. Zhu, Y. Huang, G. A. Parker, D. J. Kouri, and D. K. Hoffman, J. Phys. Chem. 98, 12516 (1994).
14. D. J. Kouri and D. K. Hoffman, Few-Body Syst. 18, 203 (1995); D. J. Kouri, Y. Huang, W. Zhu, and D. K. Hoffman, J. Chem. Phys. 100, 3662 (1994).
15. D. J. Kouri and D. K. Hoffman, Few-Body Syst. 18, 203 (1995); D. J. Kouri, Y. Huang, W. Zhu, and D. K. Hoffman, J. Chem. Phys. 100, 3662 (1994).
16. D. K. Hoffman, Y. Huang, W. Zhu, and D. J. Kouri, J. Chem. Phys. 101, 1242 (1994).
17. D. J. Kouri, Y. Huang, and D. K. Hoffman, in Dynamics of Molecules and Chemical Reactions, edited by R. E. Wyatt and J. Z. H. Zhang (Marcel Dekker, New York, 1996), pp. 307-321.
18. S. C. Althorpe, D. J. Kouri, D. K. Hoffman, and N. Moiseyev, Chem. Phys. 217, 289 (1997).
19. T. Seideman and W. H. Miller, J. Chem. Phys. 97, 2499 (1992); U. Manthe and W. H. Miller, ibid. 99, 3411 (1993); D. H. Zhang and J. C. Light, ibid. 104, 6191 (1996).
20. T. Seideman and W. H. Miller, J. Chem. Phys. 97, 2499 (1992); U. Manthe and W. H. Miller, ibid. 99, 3411 (1993); D. H. Zhang and J. C. Light, ibid. 104, 6191 (1996).
21. T. Seideman and W. H. Miller, J. Chem. Phys. 97, 2499 (1992); U. Manthe and W. H. Miller, ibid. 99, 3411 (1993); D. H. Zhang and J. C. Light, ibid. 104, 6191 (1996).
22. H. Tal-Ezer and R. Kosloff, J. Chem. Phys. 81, 3967 (1984).
23. n.
24. This fitting is likely to be required whatever coordinate system is used.
25. B. Liu, J. Chem. Phys. 58, 1925 (1973); P. Siegbahn and B. Liu, ibid. 68, 2457 (1978); D. G. Truhlar and C. J. Horowitz, ibid. 68, 2466 (1978); 71, 1514(E) (1979).
26. B. Liu, J. Chem. Phys. 58, 1925 (1973); P. Siegbahn and B. Liu, ibid. 68, 2457 (1978); D. G. Truhlar and C. J. Horowitz, ibid. 68, 2466 (1978); 71, 1514(E) (1979).
27. B. Liu, J. Chem. Phys. 58, 1925 (1973); P. Siegbahn and B. Liu, ibid. 68, 2457 (1978); D. G. Truhlar and C. J. Horowitz, ibid. 68, 2466 (1978); 71, 1514(E) (1979).
28. B. Liu, J. Chem. Phys. 58, 1925 (1973); P. Siegbahn and B. Liu, ibid. 68, 2457 (1978); D. G. Truhlar and C. J. Horowitz, ibid. 68, 2466 (1978); 71, 1514(E) (1979).
29. D. K. Hoffman, T. L. Marchioro II, M. Arnold, Y. Huang, W. Zhu, and D. J. Kouri, J. Math. Chem. 20, 117 (1996), and references contained therein.
30. Y. Huang, D. J. Kouri, M. Arnold, T. L. Marchioro II, and D. K. Hoffman, Comput. Phys. Commun. 80, 1 (1994).
31. Z. Bacic and J. C. Light, Annu. Rev. Phys. Chem. 40, 469 (1989).