Hyperquantization algorithm. II. Implementation for the F+H2 reaction dynamics including open-shell and spin-orbit interactions

Journal of Chemical Physics

Volumn 109, Issue 10, 1998, Pages 3805-3818

  Aquilanti, Vincenzo ^a   Cavalli, Simonetta ^a   De Fazio, Dario ^a   Volpi, Alessandro ^a   Aguilar, Antonio ^b   Giménez, Xavier ^b   Lucas, José Mariá ^b  

^a UNIVERSITY OF PERUGIA   (Italy)

^b UNIVERSITY OF BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001621971     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476980     Document Type: Article

References (52)

1. V. Aquilanti, S. Cavalli, and D. De Fazio, J. Chem. Phys. 109, 3792 (1998), preceding paper.
2. (a) V. Aquilanti and S. Cavalli, Few-Body Syst., Suppl. 6, 573 (1992);
3. (b) V. Aquilanti, S. Cavalli, and G. Grossi, in Advances in Molecular Vibrations and Collision Dynamics, edited by J. M. Bowman (JAI, Greenwhich CT, 1993), p. 147;
4. (c) V. Aquilanti, S. Cavalli, C. Coletti, D. De Fazio, and G. Grossi, in New Methods in Quantum Theory, edited by C. A. Tsipis, V. S. Popov, D. R. Herschbach, and J. S. Avery (Kluwer, Dordrecht, 1996), p. 233.
5. D. E. Manolopoulos, J. Chem. Soc., Faraday Trans. 93, 673 (1997).
6. R. Steckler, D. G. Truhlar, and B. C. Garrett, J. Chem. Phys. 82, 5499 (1985).
7. J. M. Launay and M. Le Dourneuf, Chem. Phys. Lett. 169, 473 (1990).
8. G. A. Parker and R. T Pack, J. Chem. Phys. 98, 6883 (1992).
9. K. Stark and H. J. Werner, J. Chem. Phys. 104, 6515 (1996).
10. M. Gilibert and M. Baer, J. Phys. Chem. 98, 12822 (1994).
11. G. D. Billing, L. Yu. Rusin, and M. B. Sevryuk, J. Chem. Phys. 103, 2482 (1995).
12. B. Lepetit, M. Le Dourneuf, and J. M. Launay, Chem. Phys. 106, 103 (1986).
13. F. Rebentrost and W. A. Lester, Jr., J. Chem. Phys. 67, 3367 (1977).
14. C. S. Maierle, G. C. Schatz, M. S. Gordon, P. McCabe, and J. N. L. Connor, J. Chem. Soc., Faraday Trans. 93, 709 (1997).
15. Z. Bacic, J. D. Kress, G. A. Parker, and R. T Pack, J. Chem. Phys. 92, 2344 (1990).
16. V. Aquilanti, R. Candori, D. Cappelletti, E. Luzzatti, and F. Pirani, Chem. Phys. 145, 293 (1990).
17. Notations for hyperangles as in Ref. 1.
18. U. Fano, Phys. Rev. A 24, 2402 (1981).
19. A. Ohsaki and H. Nakamura, Phys. Rep. 187, 1 (1990).
20. (a) V. Aquilanti, S. Cavalli, and G. Grossi, Chem. Phys. Lett. 110, 43 (1984);
21. (b) V. Aquilanti and S. Cavalli, 141, 309 (1987);
22. (c) V. Aquilanti, S. Cavalli, G. Grossi, V. Pellizzari, M. Rosi, A. Sgamellotti, and F. Tarantelli, 162, 179 (1989).
23. (a) V. Aquilanti and G. Grossi, J. Chem. Phys. 73, 1165 (1980);
24. (b) V. Aquilanti, P. Casavecchia, G. Grossi, and A. Laganà, 73, 1173 (1980).
25. V. Aquilanti, S. Cavalli, and D. De Fazio, J. Phys. Chem. 99, 15694 (1995).
26. G. Racah, Phys. Rev. 62, 438 (1942).
27. D. A. Varshalovich, A. N. Moskalev, and V. K. Khersonskii, Quantum Theory of Angular Momentum (World Scientific, Singapore, 1988).
28. C. C. J. Roothaan and S.-T. Lai, Int. J. Quantum Chem. 63, 57 (1997).
29. T. Tamura, Comput. Phys. Commun. 1, 337 (1970).
30. (a) J. G. Wills, Comput. Phys. Commun. 2, 381 (1971);
31. (b) K. Srinivasa Rao and K. Venkatesh, 15, 227 (1978).
32. K. Schulten and R. G. Gordon, J. Math. Phys. 16, 1961 (1975).
33. K. Schulten and R. G. Gordon, J. Math. Phys. 16, 1971 (1975).
34. K. Schulten and R. G. Gordon, Comput. Phys. Commun. 11, 269 (1976).
35. A preliminary discussion and several convergence tests for the asymmetric representation, including also Radau parametrization, have been reported previously. Those results are complementary to the ones presented here and that paper should be consulted for further details which would be too long to present here.
36. S. Cavalli, V. Aquilanti, and M. Monnerville, Numerical Grid Methods and Their Applications to Schröedinger's Equation, edited by C. Cerjan (Kluwer, Dordrecht, 1993), p. 25.
37. (a) J. M. Launay and M. Le Dourneuf, Chem. Phys. Lett. 163, 178 (1989);
38. (b) J. M. Launay, Theor. Chim. Acta 79, 183 (1991).
39. R. W. Heather and J. C. Light, J. Chem. Phys. 79, 147 (1983).
40. J. F. Castillo, D. E. Manolopoulos, K. Stark, and H. Werner, J. Chem. Phys. 104, 6531 (1996).
41. (a) C. Lanczos, J. Res. Natl. Bur. Stand. Sect. B 45, 255 (1950);
42. (b) 49, 33 (1952).
43. J. K. Cullum and R. A. Willoughby, Lanczos Algorithms for Large Symmetric Eigenvalue Computations, Vol. I, Theory (Wiley, New York, 1985).
44. Y. Saad, Numerical Methods for Large Eigenvalue Problems (Halsted Wiley, New York, 1992).
45. B. N. Parlett, The Symmetric Eigenvalue Problem (Prentice-Hall, Englewood Cliffs, NJ, 1980).
46. T. Ericsson and A. Ruhe, Math. Comput. 35, 1251 (1980).
47. R. Lehoucq and D. C. Sorensen, Available from netlib@ornl.gov (1994).
48. K. J. Maschoff and D. C. Sorensen, Proceedings of the Copper Mountain Conference on Iterative Methods, 1996, Vol. I (unpublished).
49. P. Pendergast, Z. Darakhan, E. F. Hayes, and D. C. Sorensen, J. Comput. Phys. 113, 201 (1994).
50. M. T. Jones and M. L. Patrick, Inst. for Comp. Appl. in Scien. and Eng. (ICASE) NASA, Tecn. Rep. 89-67 (1989).
51. J. K. Cullum and R. A. Willoughby, Lanczos Algorithms for Large Symmetric Eigenvalue Computations, Vol. II, Programs (Wiley, New York, 1985).
52. Book of Abstracts: Workshop on the Use of Iterative Methods for Large-Scale Eigenvalue Problems May 14-16, 1997 (Argonne National Laboratory, Argonne, IL, 1997).