The barrier topography of the H + F2 potential energy surface

Physical Chemistry Chemical Physics

Volumn 2, Issue 4, 2000, Pages 513-521

  Bittererová, Martina ^a   Biskupič, Stanislav ^a   Lischka, Hans ^b   Jakubetz, Werner ^b  

^a SLOVAK UNIVERSITY OF TECHNOLOGY   (Slovakia)

^b UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

FLUORINE; HYDROGEN;

ARTICLE; CHEMICAL REACTION; ENERGY TRANSFER; MOLECULAR DYNAMICS; PHYSICAL CHEMISTRY; REACTION ANALYSIS;

EID: 0034652560     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/a906695k     Document Type: Article

References (70)

1. 1 D. J. Mascord, P. A. Gorry and R. Grice, Faraday Discuss., 1977, 62, 255.
2. 2 P. A. Gorry and R. Grice, Faraday Discuss., 1977, 62, 318, 320.
3. 3 J. J. Duggan and R. Grice, J. Chem. Phys., 1983, 78, 3842.
4. 4 J. J. Duggan and R. Grice, J. Chem. Soc., Faraday Trans., 1983, 80, 729.
5. 5 R. D. Levine, J. Phys. Chem., 1990, 94, 8872.
6. 6 J. Orr-Ewing, J. Chem. Soc., Faraday Trans., 1996, 92, 881.
7. 7 D. L. Bunker, Theory of Elementary Gas Reaction Rates, Pergamon, Oxford, 1966.
8. 8 R. D. Levine and R. B. Bernstein, Molecular Reaction Dynamics and Chemical Reactivity, Oxford University Press, New York, 1987.
9. 9 G. C. Schatz, J. Phys. Chem., 1996, 100, 12839.
10. 10 H. Pelzer and E. Wigner, Z. Phys. Chem. B, 1932, 15, 445.
11. 11 I. W. M. Smith, J. Chem. Educ., 1982, 59, 9.
12. 12 I. Schechter, M. G. Prisant and R. D. Levine, J. Phys. Chem., 1987, 91, 5472.
13. 13 G. T. Evans, E. van Kleef and S. Stolte, J. Chem. Phys., 1990, 93, 4874.
14. 14 J. N. L. Connor and W. Jakubetz, J. Chem. Soc., Faraday Trans., 1993, 89, 1481.
15. 15 A. Miklavc, M. Perdih and I. M. W. Smith, Chem. Phys. Lett., 1995, 241, 415.
16. 16 S. R. Langhoff, ed., Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, Kluwer, Dordrecht, 1995.
17. 17 K. Stark and H.-J. Werner, J. Chem. Phys., 1996, 104, 6515.
18. 18 P. J. Knowles, K. Stark and H.-J. Werner, Chem. Phys. Lett., 1991, 185, 555.
19. 19 H. F. Schaefer III, J. Chem. Phys., 1985, 89, 5336.
20. 20 N. C. Handy, T. J. Lee and W. H. Miller, Chem. Phys. Lett., 1986, 121, 12.
21. 21 D. W. Schwenke, R. Steckler, F. B. Brown and D. G. Truhlar, J. Chem. Phys., 1987, 86, 2443.
22. 22 H. B. Schlegel and C. Sosa, Chem. Phys. Lett., 1988, 145, 329.
23. 23 D. R. Garmer and J. B. Anderson, J. Chem. Phys., 1988, 89, 3050.
24. 24 C. W. Bauschlicher, S. R. Langhoff, T. J. Lee and P. R. Taylor, J. Chem. Phys., 1989, 90, 4296.
25. 25 G. E. Scuseria, J. Chem. Phys., 1991, 95, 7426.
26. 26 J. S. Wright, M. Kolbuszewski and R. E. Wyatt, J. Chem. Phys., 1992, 97, 8296.
27. 27 R. Gonzalez-Luque, M. Merchan and B. O. Roos, Chem. Phys., 1993, 171, 107.
28. 28 G. Herzberg and H. C. Longuet-Higgins, Discuss. Faraday Soc., 1963, 35, 77.
29. 29 G. J. Atchity, S. S. Xantheas and K. Ruedenberg, J. Chem. Phys., 1991, 95, 1862.
30. 30 G. G. Balint-Kurti, Adv. Chem. Phys., 1975, 30, 137.
31. 31 F. London, Z. Elektrochem., 1929, 35, 552.
32. 32 F. O. Ellison, J. Am. Chem. Soc., 1963, 85, 3540.
33. 33 J. C. Tully and Adv., Chem. Phys., 1980, 42, 63.
34. 34 W. Jakubetz and P. J. Kuntz, J. Chem. Phys., 1994, 179, 241.
35. 35 (a) N. Jonathan, S. Okuda and D. Timlin, Mol. Phys., 1972, 24, 1143;
36. (b) Ibid., 1973, 25, 496.
37. 36 J. C. Polanyi, J. J. Sloan and J. Wanner, Chem. Phys., 1976, 13, 1.
38. 37 L. S. Dzelzkans and F. Kaufman, J. Chem. Phys., 1982, 77, 3508.
39. 38 W. Jakubetz, J. Chem. Phys., 1978, 69, 1783.
40. 39 D. M. Prosperio, R. Hoffmann and R. D. Levine, J. Am. Chem. Soc., 1991, 113, 3217.
41. 40 I. Last and M. Baer, J. Chem. Phys., 1984, 80, 3246.
42. 41 J. J. Duggan and R. Grice, J. Chem. Soc., Faraday Trans., 1983, 80, 739.
43. 42 W. Jakubetz, J. N. L. Connor and P. J. Kuntz, Phys. Chem. Chem. Phys., 1999, 1, 1213.
44. 43 S. V. O'Neil, P. K. Pearson and H. F. Schaefer, J. Chem. Phys., 1973, 58, 1126.
45. 44 K. H. Homann, H. Schweinfurth and J. Warnatz, Ber. Bunsenges. Phys. Chem., 1977, 81, 724.
46. 45 K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure, Van Nostrand, New York, 1979, vol IV.
47. 46 C. F. Bender, C. W. Bauschlicher and H. F. Schaefer III, J. Chem. Phys., 1974, 60, 3707.
48. 47 R. A. Eades, T. H. Dunning and D. A. Dixon, J. Chem. Phys., 1981, 75, 2008.
49. 48 R. A. Eades, PhD Thesis, University of Minnesota, 1983.
50. 49 T. Takayanagi and Y. Kurosaki, J. Phys. Chem. A, 1997, 101, 7098.
51. 50 (a) M. Bittererová and S. Biskupič, Chem. Phys. Lett., 1999, 299, 145;
52. (b) Ibid., 1999, 301, 205.
53. 51 S. R. Langhoff and E. R. Davidson, Int. J. Quantum Chem., 1974, 8, 61.
54. 52 H. Lischka, R. Shepard, F. B. Brown and I. Shavitt, Int. J. Quantum Chem., 1981, S15, 91.
55. 53 R. Shepard, I. Shavitt, R. M. Pitzer, D. C. Comeau, M. Pepper, H. Lischka, P. G. Szalay, R. Ahlrichs, F. B. Brown and J. G. Zhao, Int. J. Quantum Chem., 1988, S22, 149.
56. 54 T. H. Dunning, J. Chem. Phys., 1970, 53, 2823.
57. 55 P. O. Widmark, P. A. Malmquist and B. O. Roos, Theor. Chim. Acta, 1990, 77, 291.
58. 56 M. R. A. Blomberg and P. E. M. Siegbahn, Chem. Phys. Lett., 1981, 81, 4.
59. 57 A. Bunge, J. Chem. Phys., 1970, 53, 20.
60. 58 D. McLean and B. Liu, J. Chem. Phys., 1973, 58, 1066.
61. 59 L. B. Harding and W. C. Ermler, J. Comput. Chem., 1985, 6, 13.
62. 60 G. DiLonardo and A. E. Douglas, Can. J. Phys., 1973, 51, 434.
63. 61 D. Feller and K. A. Peterson, J. Mol. Structure (Theochem), 1997, 400, 69.
64. 62 W. Jakubetz, Chem. Phys., 1985, 92, 307.
65. 63 N. C. Blais, Los Alamos Technical Report LA-4687, 1971.
66. 64 R. L. Wilkins, J. Chem. Phys., 1973, 58, 2326.
67. 65 J. C. Polanyi, J. L. Schreiber and J. J. Sloan, Chem. Phys., 1975, 9, 403.
68. 66 J. N. L. Connor and A. Laganà, Mol. Phys., 1979, 38, 657.
69. 67 D. C. Clary and J. N. L. Connor, J. Chem. Phys., 1984, 75, 3329.
70. 68 X. Gimenez, J. M. Lucas, A. Aguilar and A. Laganà, J. Phys. Chem., 1993, 97, 8578.