Ab initio dynamics of the He + H2+ → HeH+ + H reaction: A new potential energy surface and quantum mechanical cross-sections

Molecular Physics

Volumn 98, Issue 21, 2000, Pages 1835-1849

  Palmieri, P ^a   Puzzarini, C ^a   Aquilanti, V ^b   Capecchi, G ^b   Cavalli, S ^b   De Fazio, D ^b   Aguilar, A ^c   Gimenez X ^c   Lucas, J M ^c  

^a UNIVERSITY OF BOLOGNA   (Italy)

^b UNIVERSITY OF PERUGIA   (Italy)

^c UNIVERSITY OF BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL REACTIONS; MOLECULAR DYNAMICS; NUMERICAL METHODS; POTENTIAL ENERGY; QUANTUM THEORY;

POTENTIAL ENERGY SURFACE; QUANTUM MECHANICAL CROSS SECTIONS;

MOLECULAR PHYSICS;

EID: 0034634788     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/00268970009483387     Document Type: Article

References (66)

1. Chupka, W. A., and Russel, M. E., 1968, J. chem. Phys., 49, 5426.
2. Chupka, W. A., Berkowitz, J., and Russel, M. E., 1969, 6th International Conference on the Physics of Electronic and Atomic Collisions (Cambridge, MA: MIT), p. 71
3. Chupka, W. A., 1972, Ion-Molecule Reactions, Vol. 1, edited by J. L. Franklin (New York: Plenum), p. 72.
4. Turner, T., Dutuit, O., and Lee, Y. T., 1984, J. chem. Phys., 81, 3475.
5. Baer, M., Suzuki, S., Tanaka, K., Nakamura, H., Herman, Z., and Kouri, D. J. 1986, Phys. Rev. A, 34, 1748.
6. Edminton, C., Doolittle, J., Murphy, K., Tang, K. C., and Wilson, W., 1970, J. chem. Phys., 52, 3419.
7. Brown, P. J., and Hayes, E. F., 1971, J. chem. Phys., 55, 922.
8. Kuntz, P. J., 1972, Chem. Phys. Lett., 16, 313.
9. Kuntz, P. J., and Whitton, W. N., 1975, Chem. Phys. Lett., 34, 340.
10. Whitton, W. N., and Kuntz, P. J., 1976, J. chem. Phys., 64, 3624.
11. Sathyamurthy, N., and Raff, L. M., 1975, J. chem. Phys., 63, 464.
12. Sathyamurthy, N., Kellerhals, G. E., and Raff, L. M., 1976, J. chem. Phys., 64, 2259.
13. Sathyamurthy, N., Rangarajan, R., and Raff, L. M., 1976, J. chem. Phys., 64, 4606.
14. Sathyamurthy, N., Duff, J. W., Stroud, C., and Raff, L. M., 1971, J. chem. Phys., 67, 3563.
15. Hopper, D. G., 1978, Intl. J. Quantum Chem. Symp., 12, 305.
16. Hopper, D. G., 1980, J. chem. Phys., 73, 4528.
17. Hopper, D. G., 1980, J. chem. Phys., 73, 3289.
18. McLaughlin, D. R., and Thompson, D. L., 1979, J. chem. Phys., 70, 2748.
19. Joseph, T., and Sathyamurthy, N., 1987, J. chem. Phys., 86, 704.
20. Bhalla, K. C., and Sathyamurthy, N., 1989, Chem. Phys. Lett., 160, 437.
21. Zhang, J. Z. H., Yeager, D. L. and Miller, W. H., 1990, Chem. Phys. Lett., 173, 489.
22. Kress, J. D., Walker, R. B., and Hayes, E. F., 1990, J. chem. Phys., 93, 8085.
23. Aquilanti, V., Capecchi, G., Cavalli, S., De Fazio, D., Palmieri, P., Puzzarini, C., Aguilar, A., Giménez, X., and Lucas, J. M., 2000, Chem. Phys. Lett., 318, 619.
24. Lepetit, B., and Launay, J. M., 1991, J. chem. Phys., 95, 5159.
25. Darakjan, Z., Pendergast, P., and Hayes, E. F., 1995, J. chem. Phys., 102, 4461.
26. Mahapatra, S., and Sathyamurthy, N., 1997, J. chem. Phys., 107, 6621.
27. Maiti, B., Mahapatra, S., and Sathyamurthy, N., 2000, J. chem. Phys., 113, 59.
28. Kalyanaraman, C., Clary, D., and Sathyamurthy, N., 1999, J. chem. Phys., 111, 10910.
29. Pollard, J. E., Johnson, L. K., and Cophen, R. B., 1991, J. chem. Phys., 95, 4894.
30. Aguado, A., and Paniagua, M., 1992, J. chem. Phys., 96, 1265.
31. Kumar, S., Kapoor, H., and Sathyamurthy, N., 1998, Chem. Phys. Lett., 289, 361.
32. Spirko, V., and Kraemer, W. P., 1995, J. molec. Spectrosc., 172, 265.
33. Jurek, M., Spirko, V., and Kraemer, W. P., 1997, J. molec. Spectrosc., 182, 364.
34. Kraemer, W. P., Jurek, M., and Spirko, V., 1998, J. molec. Spectrosc., 187, 206.
35. Tennyson, J., and Miller, S., 1987, J. chem. Phys., 87, 6648.
36. Falcetta, M. S., and Siska, P. E., 1996, Molec. Phys., 88, 647.
37. Falcetta, M. S., and Siska, P. E., 1999, Molec. Phys., 97, 117.
38. Meuwly, M., and Hutson, J. M., 1999, J. chem. Phys., 110, 3418.
39. Carrington, A., Gammie, D. I., Shaw, A. M., Taylor, S. M., and Hutson, J. M., 1996, Chem. Phys. Lett., 270, 395.
40. Mitrushenkov, A, O., Palmieri, P., Puzzarini, C., and Tarroni, R., 2000, Molec. Phys., in press.
41. Kubach, C., Courbin-Gaussorgues, C., and Sidis, V., 1985, Chem. Phys. Lett., 119, 523.
42. Russek, A., and Furlan, R. J., 1989, Phys. Rev., A 39, 5034.
43. Furlan, R. J., Bent, G., and Russek, A., 1990, J. chem. Phys., 93, 6676.
44. Sidis, V., 1996, Chem. Phys., 209, 313.
45. Aquilanti, V., Cavalli, S., and De Fazio, D., 1998, J. chem. Phys., 109, 3792.
46. De Fazio, D., and Castillo, J. F., 1999, Phys. Chem. chem. Phys., 1, 1165.
47. Werner, H.-J., and Knowles, P. J., 1985, J. chem. Phys., 82, 5053.
48. Knowles, P. J., and Werner, H.-J., 1985, Chem. Phys. Lett., 115, 259.
49. Werner, H.-J., and Knowles, P. J., 1988, J. chem. Phys., 89, 5803.
50. Knowles, P. J., and Werner, H.-J., 1988, Chem. Phys. Lett., 145, 514.
51. Werner, H.-J., Knowles, P. J., Almlof, J., Amos, R. D., Deegan, M. J. O., Ebert, S. T., Hampel, C., Meyer, W., Pererson, K., Pitzer, R. M., Stone, A. J., and Taylor, P. R., Molpro, a package of ab initio programs.
52. Dunning, Jr., T. H., 1989, J. chem. Phys., 90, 1007.
53. Aquilanti, V., Cavalli, S., Grossi, G., and Anderson, R. W., 1990, J. chem. Soc. Faraday Trans, 86, 1681.
54. Wolfram, S., 1999, The Mathematica Book, 4th Edn (Wolfram Media: Cambridge University Press).
55. Huber, K. P., and Herzberg, G., 1979, Constants of Diatomic Molecules (New York: van Nostrandt-Reinhold).
56. Liu, Z., and Davies, P. B., 1997, J. chem. Phys., 107, 337.
57. Purder, J., Civic, S., Blom, C. E., and van Hemert, M. C., 1992, J. mol. Spectrosc., 153, 701.
58. Pollard, J. E., Trevor, D. J., Reutt, J. E., Lee, Y. T., and Shirley, D. A., 1982, J. chem. Phys., 77, 34.
59. Aquilanti V., Cavalli, S., and Grossi, G., 1984, Chem. Phys. Lett., 110, 43.
60. Aquilanti, V., and Cavalli, S., 1987, Chem. Phys. Lett., 141, 309.
61. Aquilanti, V., Cavalli, S., and De Fazio, D., J. Phys. Chem., 99, 15964.
62. Aquilanti, V., Cavalli, S., De Fazio, D., Volpi, A., Aguilar, A., Giménez, X., and Lucas, J. M., 1998, J. chem. Phys., 109, 3805.
63. Aquilanti, V., Cavalli, S., De Fazio, D., Volpi, A., Aguilar, A., Giménez, X., and Lucas, J. M., 1999, Phys. Chem. chem. Phys., 1, 1091.
64. Whitten, R. C., and Smith, F. T., 1968, J. math. Phys., 9, 1103.
65. Launay, J. M., and LeDourneuf, M., 1989, Chem. Phys. Lett., 163 178;
66. Launay, J. M., and LeDourneuf, M., 1990, Chem. Phys. Lett., 169, 473.