Quantum reactive scattering for three-body systems via optimized preconditioning, as applied to the O+HCl reaction

Journal of Chemical Physics

Volumn 108, Issue 13, 1998, Pages 5216-5224

  Poirier, Bill ^a,b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; BOUNDARY CONDITIONS; DIFFERENTIAL EQUATIONS; ELECTRON SCATTERING; HYDROCHLORIC ACID; MOLECULAR VIBRATIONS; NUMERICAL METHODS; OXYGEN; QUANTUM ELECTRONICS; REACTION KINETICS; THERMODYNAMICS;

DISCRETE VARIABLE REPRESENTATION; FIXED ENERGY CUMULATIVE REACTION PROBABILITIES; J SHIFTING APPROXIMATIONS; QUANTUM REACTIVE SCATTERING; THERMAL RATE CONSTANT;

QUANTUM THEORY;

EID: 0032045891     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.475958     Document Type: Article

References (38)

1. D. O. Harris, G. G. Engerholm, and W. D. Gwinn, J. Chem. Phys. 43, 1515 (1965).
2. J. V. Lill, G. A. Parker, and J. C. Light, Chem. Phys. Lett. 89, 483 (1982).
3. D. T. Colbert and W. H. Miller, J. Chem. Phys. 96, 1982 (1992).
4. T. Seideman and W. H. Miller, J. Chem. Phys. 96, 4412 (1992).
5. T. Seideman and W. H. Miller, J. Chem. Phys. 97, 2499 (1992).
6. W. H. Thompson and W. H. Miller, Chem. Phys. Lett. 206, 123 (1993).
7. U. Manthe and W. H. Miller, J. Chem. Phys. 99, 3411 (1993).
8. R. T Pack, J. Chem. Phys. 60, 633 (1974).
9. P. McGuire and D. J. Kouri, J. Chem. Phys. 60, 2488 (1974).
10. J. M. Bowman, J. Phys. Chem. 95, 4960 (1991).
11. B. Poirier and W. H. Miller, Chem. Phys. Lett. 265(1-2), 77 (1997).
12. B. Poirier, Phys. Rev. A 56, 120 (1997).
13. C. Eckart, Phys. Rev. 47, 552 (1935).
14. R. G. Littlejohn and M. Reinsch, Rev. Mod. Phys. 69, 213 (1997).
15. B. Poirier, J. Chem. Phys. (submitted).
16. U. Manthe, T. Seideman, and W. H. Miller, J. Chem. Phys. 99, 10078 (1993).
17. H. Koizumi, G. C. Schatz, and M. S. Gordon, J. Chem. Phys. 95, 6421 (1991).
18. W. H. Thompson and W. H. Miller, J. Chem. Phys. 106, 142 (1997); 107, 2164(E) (1997).
19. W. H. Thompson and W. H. Miller, J. Chem. Phys. 106, 142 (1997); 107, 2164(E) (1997).
20. K. Moribayashi and H. Nakamura, J. Phys. Chem. 99, 15,410 (1995).
21. B. Ramachandran, J. Senekowitsch, and R. E. Wyatt, J. Mol. Struct.: Theochem 388, 57 (1996).
22. R. D. H. Brown and I. W. M. Smith, Int. J. Chem. Kinet. 7, 301 (1975); 10, 1 (1978).
23. R. D. H. Brown and I. W. M. Smith, Int. J. Chem. Kinet. 7, 301 (1975); 10, 1 (1978).
24. K. Mahmud, J.-S. Kim, and A. Fontijn, J. Phys. Chem. 94, 2994 (1990).
25. D. L. Singleton and R. J. Cvetanovic, Int. J. Chem. Kinet. 13, 945 (1981).
26. C. Leforestier, J. Chem. Phys. 94, 6388 (1991).
27. R. M. Whitnell and J. C. Light, J. Chem. Phys. 89, 3674 (1988).
28. J. K. Cullum and R. A. Willoughby, Lanczos Algorithms for Large Symmetric Eigenvalue Computations (Burkhauser, Boston, 1985).
29. B. N. Parlett, Linear Algebr. Appl. 34, 269 (1980).
30. Y. Saad and M. H. Schultz, SIAM (Soc. Ind. Appl. Math.) J. Sci. Stat. Comput. 7, 856 (1986).
31. P. Sonneveld, SIAM (Soc. Ind. Appl. Math.) J. Sci. Stat. Comput. 10, 36 (1989).
32. R. W. Freund and N. Nachtigal, Numer. Math. 60, 315 (1991).
33. J. R. Taylor, Scattering Theory (Wiley, New York, 1972).
34. S. Weinberg, Phys. Rev. 131, 440 (1963).
35. R. Jost and A. Pais, Phys. Rev. 82, 840 (1951).
36. R. Radau, Ann. Sci. École Normale Supérior 5, 311 (1868).
37. F. T. Smith, Phys. Rev. Lett. 45, 1157 (1980).
38. B. R. Johnson and W. P. Reinhardt, J. Chem. Phys. 85, 4538 (1986).