Reaction-path dynamics with harmonic vibration frequencies in curvilinear internal coordinates: H+trans-N2H2→N2H+H2

Journal of Chemical Physics

Volumn 107, Issue 1, 1997, Pages 83-89

  Chuang, Yao Yuan ^a   Truhlar, Donald G ^a  

^a University of Minnesota ^*  (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0002657076     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474377     Document Type: Article

References (55)

1. M. A. Eliason and J. O. Hirschfelder, J. Chem. Phys. 30, 1426 (1959).
2. L. Hofacker, Z. Naturforsch. Teil A 18, 607 (1963).
3. R. A. Marcus, Discuss. Faraday Soc. 44, 7 (1967).
4. D. G. Truhlar, J. Chem. Phys. 53, 2041 (1970).
5. B. C. Garrett and D. G. Truhlar, J. Chem. Phys. 72, 3460 (1980).
6. D. G. Truhlar and B. C. Garrett, Acc. Chem. Res. 13, 440 (1980).
7. A. D. Isaacson and D. G. Truhlar, J. Chem. Phys. 76, 1380 (1982).
8. B. C. Garrett and D. G. Truhlar, J. Chem. Phys. 81, 209 (1984).
9. D. G. Truhlar, A. D. Isaacson, and B. C. Garrett, in Theory of Chemical Reaction Dynamics, edited by M. Baer (CRC, Boca Raton, Fl, 1985), Vol. 4, p. 65.
10. R. A. Marcus, J. Chem. Phys. 49, 2610 (1968).
11. I. Shavitt, J. Chem. Phys. 49, 4048 (1968).
12. D. G. Truhlar and A. Kuppermann, J. Am. Chem. Soc. 93, 1840 (1971).
13. D. G. Truhlar and A. Kuppermann, J. Chem. Phys. 56, 2232 (1972).
14. K. Fukui, in The World of Quantum Chemistry (Reidel, Dordrecht, 1974), p. 113.
15. G. Herzberg, Molecular Spectra and Molecular Structure II Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, Princeton, 1945), pp. 61-181.
16. E. B. Wilson, Jr., J. C. Decius, and P. C. Cross, Molecular Vibrations (McGraw-Hill, New York, 1955).
17. W. D. Gwinn, J. Chem. Phys. 55, 477 (1971).
18. S. Califano, Vibrational States (Wiley, New York, 1976).
19. G. A. Natanson, Mol. Phys. 46, 481 (1982).
20. G. A. Natanson, B. C. Garrett, T. N. Truong, T. Joseph, and D. G. Truhlar, J. Chem. Phys. 94, 7875 (1991).
21. B. C. Garrett and D. G. Truhlar, J. Chem. Phys. 70, 1593 (1979).
22. W. H. Miller, N. C. Handy, and J. E. Adams. J. Chem. Phys. 72, 99 (1980).
23. K. Morokuma, and S. Kato, in Potential Energy Surfaces and Dynamics Calculations, edited by D. G. Truhlar (Plenum, New York, 1981), p. 243.
24. W. H. Miller, ibid. p. 265.
25. M. Page, Comput. Phys. Commun. 84, 115 (1994).
26. A. Tachibana and T. Iwai, in The Reaction Path in Chemistry: Current Approaches and Perspectives, edited by D. Heidrich (Kluwer, Dordrecht, 1995), p. 77.
27. C. F. Jackels, Z. Gu, and D. G. Truhlar, J. Chem. Phys. 102, 3188 (1995).
28. K. A. Nguyen, C. F. Jackels, and D. G. Truhlar, J. Chem. Phys. 104, 6491 (1996).
29. D. G. Truhlar, A. D. Isaacson, R. T. Skodje, and B. C. Garrett, J. Phys. Chem. 86, 2252 (1982); 87, 2554 E (1983).
30. D. G. Truhlar, A. D. Isaacson, R. T. Skodje, and B. C. Garrett, J. Phys. Chem. 86, 2252 (1982); 87, 2554 E (1983).
31. D. G. Truhlar and A. D. Isaacson, J. Chem. Phys. 77, 3516 (1982).
32. D. C. Chatfield, R. S. Friedman, S. L. Mielke, G. C. Lynch, T. C. Allison, D. G. Truhlar, and D. W. Schwenke, in Dynamics of Molecules and Chemical Reactions, edited by R. E. Wyatt and J. Z. H. Zhang (Marcel Dekker, New York, 1996), pp. 323-386.
33. D. A. McQuarrie, Statistical Mechanics (Harper Collins, New York, 1976).
34. B. C. Garrett and D. G. Truhlar, J. Am. Chem. Soc. 101, 4534 (1979).
35. B. C. Garrett, D. G. Truhlar, R. S. Grev, and A. W. Magnuson, J. Phys. Chem. 84, 1730 (1980).
36. D. G. Truhlar and B. C. Garrett, Annu. Rev. Phys. Chem. 35, 159 (1984).
37. D. G. Truhlar, F. B. Brown, R. Steckler, and A. D. Isaacson, in The Theory of Chemical Reaction Dynamics, edited by D. C. Clary (Reidel, Dordrecht, 1986), pp. 285-329.
38. J. Espinosa-Garcia and J. C. Corchado, J. Phys. Chem. 100, 16,561 (1996).
39. A. R. Hoy, I. M. Mills, and G. Strey, Mol. Phys. 24, 1265 (1972).
40. M. Challacombe and J. Cioslowski, J. Chem. Phys. 95, 1064 (1991).
41. S. Wolfram, MATHEMATICA: A System for Doing Mathematics by Computer (Addison-Wesley, New York, 1988).
42. H. Goldstein, Classical Mechanics (Addison-Wesley, New York, 1980).
43. M. A. Pariseau, I. Suzuki, and J. Overend, J. Chem. Phys. 42, 2335 (1965).
44. M. Page and J. W. McIver, Jr., J. Chem. Phys. 88, 922 (1988).
45. V. S. Melissas, D. G. Truhlar, and B. C. Garrett, J. Chem. Phys. 96, 5758 (1992).
46. Y.-P. Liu, D.-h. Lu, A. Gonzalez-Lafont, D. G. Truhlar, and B. C. Garrett, J. Am. Chem. Soc. 115, 7806 (1993).
47. D. G. Truhlar, J. Chem. Soc. Faraday Trans. 90, 1740 (1994).
48. Y.-P. Liu, G. C. Lynch, T. N. Truong, D.-h. Lu, D. G. Truhlar, and B. C. Garrett, J. Am. Chem. Soc. 115, 2408 (1993).
49. A. Gonzalez-Lafont, T. N. Truong, and D. G. Truhlar, J. Phys. Chem. 95, 4618 (1991).
50. Y.-Y. Chuang and D. G. Truhlar, J. Phys. Chem. (in press).
51. W. P. Hu, Y.-P. Liu and D. G. Truhlar, J. Chem. Soc. Faraday Trans. 90, 1715 (1994).
52. D. P. Linder, X. Duan, and M. Page, J. Chem. Phys. 104, 6298 (1996).
53. W. P. Hu, G. C. Lynch, Y.-P. Liu, I. Rossi, J. J. P. Stewart, R. S. Steckler, B. C. Garrett, A. D. Isaacson, D.-h. Lu, V. S. Melissas, and D. G. Truhlar, Comput. Phys. Commun. 88, 344 (1995).
54. S. C. Tucker and D. G. Truhlar, in New Theoretical Methods for Understanding Organic Reactions, edited by J. Bertran and I. G. Csizmadia (Dordrecht, Kluwer, 1989), p. 291.
55. R. S. Steckler, W. P. Hu, Y.-P. Liu, G. C. Lynch, B. C. Garrett, A. D. Isaacson, V. S. Melissas, D.-h. Lu, T. N. Truong, S. N. Rai, G. C. Hancock, J. G. Lauderdale, T. Joseph, and D. G. Truhlar, Comput. Phys. Commun. 88, 341 (1995).