Quantum reactive scattering in three dimensions using adiabatically adjusting principal axis hyperspherical coordinates: Periodic distributed approximating functional method for surface functions

Journal of Chemical Physics

Volumn 118, Issue 2, 2003, Pages 569-581

  Zhang, Keming ^a   Parker, Gregory A ^a   Kouri, Donald J ^b   Hoffman, David K ^c   Iyengar, Srinivasan S ^d  

^a UNIVERSITY OF OKLAHOMA   (United States)

^b University of Houston   (United States)

^c IOWA STATE UNIVERSITY   (United States)

^d UNIVERSITY OF UTAH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BOUNDARY CONDITIONS; DIFFERENTIAL EQUATIONS; ELECTRONIC PROPERTIES; FINITE ELEMENT METHOD; HAMILTONIANS; KINETIC ENERGY; SURFACE REACTIONS;

ADIABATIC SURFACE FUNCTION; HYPERSPHERICAL COORDINATES;

QUANTUM THEORY;

EID: 0037425665     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1526835     Document Type: Article

References (47)

1. Advances in Molecular Vibrations and Collision Dynamics, edited by J. M. Bowman (JAI, Greenwich, CT, 1994), Vols. 2A and 2B.
2. Dynamics of Molecules and Chemical Reactions, edited by R. E. Wyatt and J. Z. H. Zhang (Dekker, New York, 1996).
3. H. Nakamura, Annu. Rev. Phys. Chem. 48, 299 (1997).
4. G. Nyman and H. G. Wu, Rep. Prog. Phys. 63, 1 (2000).
5. L. D. Faddeev, Mathematical Aspects of the Three-Body Problem in Quantum Scattering Theory (Israel Program for Scientific Translation, Jerusalem. Published in the USA by Davey, New York, 1965).
6. J. C. Y. Chen, Case Stud. At. Phys. 3(5), 305 (1973).
7. L. M. Delves, Nucl. Phys. A9, 391 (1959)
8. L. M. Delves, Nucl. Phys. A20, 275 (1960).
9. B. D. Esry, C. H. Greene, and J. P. Burke, Jr., Phys. Rev. Lett. 83, 1751 (1999).
10. J. M. Launay and M. LeDourneuf, Chem. Phys. Lett. 169, 473 (1990)
11. J. M. Launay, Theor. Chim. Acta 79, 183 (1991).
12. R. T Pack and G. A. Parker, J. Chem. Phys. 87, 3888 (1987).
13. R. T. Pack and G. A. Parker, J. Chem. Phys. 90, 3511 (1989).
14. A. Kuppermann and P. G. Hipes, J. Chem. Phys. 84, 5962 (1986)
15. S. A. Cucaro, P. G. Hipes, and A. Kuppermann, Chem. Phys. Lett. 154, 155 (1989)
16. S. A. Cucaro, P. G. Hipes, and A. Kuppermann, Chem. Phys. Lett. 157, 440 (1989).
17. Cf. U. Manthe, T. Seideman, and W. H. Miller, J. Chem. Phys. 99, 10078 (1993)
18. D. Neuhauser, ibid. 100, 9272 (1994)
19. D. H. Zhang and J. Z. H. Zhang, ibid. 101, 1146 (1994)
20. D. H. Zhang and J. C. Light, ibid. 105, 1291 (1996)
21. W. Zhu, J. Dai, J. Z. H. Zhang, and D. H. Zhang, ibid. 105, 4881 (1996).
22. B. Lepetit and J. M. Launay, J. Chem. Phys. 95, 5159 (1991).
23. Z. Bačić, J. D. Kress, G. A. Parker, and R. T. Pack, J. Chem. Phys. 92, 2344 (1990).
24. J. D. Kress, Z. Bačić, G. A. Parker, and R. T Pack, J. Phys. Chem. 94, 8055 (1990).
25. J. M. Launay and M. LeDourneuf, Chem. Phys. Lett. 163, 178 (1989).
26. J. Linderberg, S. B. Padkjaer, Y. Ohrn, and B. Vessal, J. Chem. Phys. 90, 6254 (1989).
27. A. Laganà, R. T Pack, and G. A. Parker, Faraday Discuss. Chem. Soc. 84, 409 (1987)
28. A. Laganà, R. T Pack, and G. A. Parker, Faraday Discuss. Chem. Soc. 91, 386 (1991).
29. G. A. Parker, R. T Pack, A. Laganà, B. J. Archer, J. D. Kress, and Z. Bačić, in Super Computer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules, edited by A. Laganà (Kluwer, Dordrecht, 1989), p. 105.
30. J. D. Kress, Z. Bačić, G. A. Parker, and R. T Pack, Chem. Phys. Lett. 157, 484 (1989).
31. J. D. Kress, R. T Pack, and G. A. Parker, Chem. Phys. Lett. 170, 306 (1990).
32. J. D. Kress, Chem. Phys. Lett. 179, 510 (1991).
33. L. Wolniewicz, J. Chem. Phys. 90, 371 (1989).
34. G. A. Parker and R. T Pack J. Chem. Phys. 98, 6883 (1993).
35. S. S. Iyengar, G. A. Parker, D. J. Kouri, and D. K. Hoffman, J. Chem. Phys. 110, 10283 (1999).
36. D. K. Hoffman, T. L. Marchioro, II, M. Arnold, Y. Huang, W. Zhu, and D. J. Kouri, J. Math. Chem. 20, 117 (1996).
37. Z. Bačić, J. D. Kress, G. A. Parker, and R. T Pack, J. Chem. Phys. 92, 2344 (1990). and references therein.
38. J. Z. H. Zhang, Chem. Phys. Lett. 181, 63 (1991).
39. F. B. Brown, R. Steckler, D. W. Schwenke, D. G. Truhlar, and B. C. Garrett, J. Chem. Phys. 82, 188 (1985)
40. R. Steckler, D. G. Truhlar, and B. C. Garrett, ibid. 82, 5499 (1985).
41. M. Weissbluth, Atoms and Molecules (Academic, London, 1978).
42. C. H. Yu, D. J. Kouri, M. Zhao, D. G. Truhlar, and D. W. Schwenke, Chem. Phys. Lett. 157, 491 (1989)
43. C. H. Yu, D. J. Kouri, M. Zhao, D. G. Truhlar, and D. W. Schwenke, Int. J. Quantum Chem., Quantum Chem. Symp. 23, 45 (1989).
44. D. E. Manolopoulos, M. D'Mello, and R. E. Wyatt, J. Chem. Phys. 93, 403 (1990).
45. D. Neuhauser, M. Baer, R. S. Judson, and D. J. Kouri, Chem. Phys. Lett. 169, 372 (1990)
46. D. Neuhauser, R. S. Judson, R. L. Jaffe, M. Baer, and D. J. Kouri, ibid. 176, 546 (1991).
47. D. T. Colbert and W. H. Miller, J. Chem. Phys. 96, 1982 (1991).