An investigation of the F+H2 reaction based on a full ab initio description of the open-shell character of the F(2P) atom

Journal of Chemical Physics

Volumn 113, Issue 24, 2000, Pages 11084-11100

  Alexander, Millard H ^a   Manolopoulos, David E ^b   Werner, Hans Joachim ^c  

^a Bldg 142   (United States)

^b UNIVERSITY OF OXFORD   (United Kingdom)

^c UNIVERSITY OF STUTTGART   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CHEMICAL REACTIONS; FLUORINE; GROUND STATE; HYDROGEN;

GROUND SPIN-ORBIT STATE;

QUANTUM THEORY;

EID: 0034498079     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (82)

1. D. E. Manolopoulos, J. Chem. Soc., Faraday Trans. 93, 673 (1997).
2. K. Stark and H.-J. Werner, J. Chem. Phys. 104, 6515 (1996).
3. D. E. Manolopoulos, K. Stark, H.-J. Werner, D. W. Arnold, S. E. Bradforth, and D. M. Neumark, Science 262, 1852 (1993).
4. J. F. Castillo, B. Hartke, H.-J. Werner, F. J. Aoiz, B. Bañares, and B. Martìnez-Haya, J. Chem. Phys. 109, 7224 (1998).
5. J. F. Castillo, D. E. Manolopoulos, K. Stark, and H.-J. Werner, J. Chem. Phys. 104, 6531 (1996).
6. M. Baer, M. Faubel, B. Martinez-Haya, L. Y. Rusin, U. Tappe, and J. P. Toennies, J. Chem. Phys. 104, 2743 (1996).
7. P. Honvault and J.-M. Launay, Chem. Phys. Lett. 287, 270 (1998).
8. P. Honvault and J.-M. Launay, Chem. Phys. Lett. 303, 657 (1999).
9. J. F. Castillo and D. E. Manolopoulos, Faraday Discuss. Chem. Soc. 110, 119 (1998).
10. R. T. Skodje, D. Skouteris, D. E. Manolopoulos, S.-H. Lee, F. Dong, and K. Liu, J. Chem. Phys. 112, 4536 (2000).
11. F. J. Aoiz, L. Bañares, B. Martìnez-Haya, J. Castillo, D. E. Manolopoulos, K. Stark, and H.-J. Werner, J. Phys. Chem. A 101, 6403 (1997).
12. B. Hartke and H.-J. Werner, Chem. Phys. Lett. 280, 430 (1997).
13. T. Takayanagi and Y. Kurosaki, Chem. Phys. Lett. 286, 35 (1998).
14. T. Takayanagi and Y. Kurosaki, Phys. Chem. Chem. Phys. 1, 1099 (1999).
15. M. Faubel, L. Rusin, S. Schlemmer, F. Sonderman, U. Tappe, and J. P. Toennies, J. Chem. Phys. 101, 2106 (1994).
16. F. Dong, S.-H. Lee, and K. Liu, J. Chem. Phys. 113, 3633 (2000).
17. J. T. Muckerman and M. D. Newton, J. Chem. Phys. 56, 3191 (1972).
18. F. Rebentrost and W. A. Lester, Jr., J. Chem. Phys. 63, 3737 (1975).
19. V. Aquilanti, S. Cavalli, D. De Fazio, and A. Volpi, J. Chem. Phys. 109, 3805 (1998).
20. M. B. Faist and J. T. Muckerman, J. Chem. Phys. 71, 233 (1979).
21. M. Bettendorf, R. J. Buenker, S. D. Peyerimhoff, and J. Römelt, Z. Phys. A 304, 125 (1982).
22. C. E. Moore, Atomic Energy Levels, NSRDS-NBS 35 (U.S. Government Printing Office, Washington, DC, 1971).
23. D. M. Neumark, A. M. Wodtke, G. N. Robinson, C. C. Hayden, R. Shobatake, R. K. Sparks, T. P. Schafer, and Y. T. Lee, J. Chem. Phys. 82, 3067 (1985).
24. W. B. Chapman, B. W. Blackmon, and D. J. Nesbitt, J. Chem. Phys. 107, 8193 (1997).
25. S. A. Nizkorodov, W. W. Harper, and D. J. Nesbitt, Faraday Discuss. Chem. Soc. 113, 107 (1999).
26. J. C. Tully, J. Chem. Phys. 60, 3042 (1974).
27. F. Rebentrost and W. A. Lester, Jr., J. Chem. Phys. 67, 3367 (1977).
28. R. E. Wyatt and R. B. Walker, J. Chem. Phys. 70, 1501 (1979).
29. B. Lepetit, J. M. Launay, and M. le Doumeuf, Chem. Phys. 106, 111 (1986).
30. G. D. Billing, L. Y. Rusin, and M. B. Sevryuk, J. Chem. Phys. 103, 2482 (1995).
31. M. Gilibert and M. Baer, J. Phys. Chem. 98, 12 822 (1994).
32. M. H. Alexander, H.-J. Werner, and D. E. Manolopoulos, J. Chem. Phys. 109, 5710 (1998).
33. D. Manolopoulos, Faraday Discuss. Chem. Soc. 110, 223 (1999).
34. M. H. Alexander, Faraday Discuss. Chem. Soc. 113, 201 (1999).
35. G. C. Schatz, J. Phys. Chem. 99, 7522 (1995).
36. C. S. Maierle, G. C. Schatz, M. S. Gordon, P. McCabe, and J. N. L. Connor, J. Chem. Soc., Faraday Trans. 93, 709 (1997).
37. G. C. Schatz, P. McCabe, and J. N. L. Connor, Faraday Discuss. Chem. Soc. 110, 139 (1998).
38. T. W. J. Whitely, A. J. Dobbyn, J. N. L. Connor, and G. C. Schatz, Phys. Chem. Chem. Phys. 2, 549 (2000).
39. D. Skouteris, J. F. Castillo, and D. E. Manolopoulos, Comput. Phys. Commun. 133, 128 (2000).
40. L. M. Delves, Nucl. Phys. 9, 391 (1959);
41. L. M. Delves, Nucl. Phys. 20, 275 (1960).
42. B. R. Johnson, J. Comput. Phys. 13, 445 (1973).
43. D. E. Manolopoulos, J. Chem. Phys. 85, 6425 (1986).
44. G. C. Schatz, Chem. Phys. Lett. 94, 6157 (1990).
45. G. C. Schatz and A. Kuppermann, J. Chem. Phys. 65, 4642 (1976).
46. F. T. Smith, J. Chem. Phys. 31, 1352 (1959),
47. Phys. Rev. 120, 1058 (1960).
48. R. T. Pack and G. A. Parker, J. Chem. Phys. 87, 3888 (1987).
49. M.-L. Dubernet and J. M. Hutson, J. Phys. Chem. 98, 5844 (1994).
50. D. M. Brink and G. R. Satchler, Angular Momentum, 2nd ed. (Clarendon, Oxford, 1968).
51. H.-D. Meyer and W. H. Miller, J. Chem. Phys. 71, 2156 (1979).
52. M.-L. Dubernet and J. M. Hutson, J. Chem. Phys. 101, 1939 (1994).
53. M. H. Alexander and M. Yang, J. Chem. Phys. 103, 7956 (1995).
54. B. Lepetit and J. M. Launay, J. Chem. Phys. 95, 5159 (1991).
55. W. H. Miller, J. Chem. Phys. 50, 407 (1969).
56. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
57. F. B. Brown and D. G. Truhlar, Chem. Phys. Lett. 117, 307 (1985).
58. D. Sölter, H.-J. Werner, M. von Dirke, A. Untch, A. Vegiri, and R. Schinke, J. Chem. Phys. 97, 3357 (1992).
59. H.-J. Werner, B. Follmeg, and M. H. Alexander, J. Chem. Phys. 89, 3139 (1988).
60. R. N. Zare, Angular Momentum (Wiley, New York, 1988).
61. M. H. Alexander, J. Chem. Phys. 99, 6014 (1993).
62. 2 potential energy surfaces as well as the two (A and B) spin-orbit matrix elements as a function of the internal coordinates can be obtained from the website ftp://mha-ibm2.umd.edu/pub/fh2_pes
63. F. H. Mies, Phys. Rev. A 7, 942 (1973).
64. V. Aquilanti and G. Grossi, J. Chem. Phys. 73, 1165 (1980).
65. E. E. Nikitin, Theory of Elementary Atomic and Molecular Processes in Gases (Clarendon, Oxford, UK, 1974).
66. V. Aquilanti, R. Candori, D. Cappelletti, E. Luzzatti, and F. Pirani, Chem. Phys. 145, 293 (1995).
67. H. Lefebvre-Brion and R. W. Field, Perturbations in the Spectra of Diatomic Molecules (Academic, New York, 1986).
68. A. Berning, M. Schweizer, H.-J. Werner, P. J. Knowles, and P. Palmieri, Mol. Phys. 98, 1823 (2000).
69. M. Tinkham, Group Theory and Quantum Mechanics (McGraw-Hill, New York, 1964).
70. D. R. Yarkony, J. Phys. Chem. 100, 17439 (1996), and references contained therein.
71. F. J. Aoiz, L. Bañares, and J. F. Castillo, J. Chem. Phys. 111, 4013 (1999).
72. S. L. Mielke, T. C. Allison, D. G. Truhlar, and D. W. Schwenke, J. Phys. Chem. 100, 13 588 (1996).
73. F. Rebentrost and W. A. Lester, Jr., J. Chem. Phys. 64, 4223 (1976).
74. F. Rebentrost and W. A. Lester, Jr., J. Chem. Phys. 64, 3879, (1976).
75. M. Faubel, L. Y. Rusin, S. Schlemmer, F. Sonderman, U. Tappe, and J. P. Toennies, J. Chem. Soc., Faraday Trans. 89, 1475 (1993).
76. S.-H. Lee and K. Liu, J. Chem. Phys. 111, 6253 (1999).
77. G. Capecchi, H.-J. Werner, and M. H. Alexander, in progress.
78. W. Bian and H.-J. Werner, J. Chem. Phys. 112, 220 (2000).
79. D. U. Webb and K. N. Rao, J. Mol. Spectrosc. 28, 121 (1968).
80. W. H. Miller, Faraday Discuss. Chem. Soc. 108, 229 (1998).
81. MATLAB® available from The Mathworks, Inc., 24 Prime Way Park, Natick, MA 01760-1500; fax: (508) 653-2997.
82. M. H. Alexander, J. Chem. Phys. 108, 4467 (1998).