Analytical potential energy surface for the NH3+H↔NH2+H2 reaction: Application of variational transition-state theory and analysis of the equilibrium constants and kinetic isotope effects using curvilinear and rectilinear coordinates

Journal of Chemical Physics

Volumn 106, Issue 10, 1997, Pages 4013-4021

  Corchado, J C ^a   Espinosa Garcia J ^a  

^a UNIVERSITY OF EXTREMADURA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000372194     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473119     Document Type: Article

References (44)

1. (a) C. Willis, A. W. Boyd, and O. A. Miller, Can. J. Chem. 47, 3007 (1969);
2. (b) M. J. Kurilo, G. A. Holliden, H. F. Lefevre, and R. B. Timmons, J. Chem. Phys. 51, 4497 (1969).
3. (a) J. E. Dove and W. S. Nip, J. Chem. Phys. 52, 1171 (1974);
4. (b) M. Yamura and T. Asaba, in Proceedings of the 18th International Symposium on Combustion (Combustion Institute, Pittsburgh, 1981), pp. 863-872;
5. (c) J. V. Michael, J. W. Sutherland, and R. B. Klemm, Int. J. Chem. Kinet. 17, 315 (1985);
6. (d) J. Phys. Chem. 90, 497 (1986);
7. (e) P. Marshall and A. Fontijn, J. Chem. Phys. 85, 2637 (1986);
8. (f) W. Hack, P. Rouverirolles and H. Gg. Wagner, J. Phys. Chem. 90, 2505 (1986);
9. (g) J. W. Sutherland and J. V. Michael, J. Chem. Phys. 88, 830 (1988);
10. (h) T. Ko, P. Marshall, and A. Fontijn, J. Phys. Chem. 94, 1401 (1990).
11. M. S. Gordon, D. R. Gano, and J. A. Boatz, J. Am. Chem. Soc. 105, 5771 (1983).
12. G. Leroy, M. Sana, and A. Tinant, Can. J. Chem. 63, 1447 (1985).
13. B. C. Garrett, M. L. Koszykowsky, C. F. Melius, and M. Page, J. Phys. Chem. 94, 7096 (1990).
14. J. Espinosa-García, S. Tolosa, and J. C. Corchado, J. Phys. Chem. 98, 2337 (1994).
15. J. Espinosa-García and J. C. Corchado, J. Chem. Phys. 101, 1333 (1994).
16. M. Demissy and R. Lesclaux, J. Am. Chem. Soc. 102, 2897 (1980).
17. P. Marshall and A. Fontijn, J. Phys. Chem. 91, 6297 (1987).
18. T. Joseph, R. Steckler, and D. G. Truhlar, J. Chem. Phys. 87, 7036 (1987).
19. M. J. Jordan and R. G. Gilbert, J. Chem. Phys. 102, 5669 (1995).
20. R. Steckler, K. J. Dykema, F. B. Brown, G. C. Hancock, and D. G. Truhlar, J. Chem. Phys. 87, 7024 (1987).
21. J. C. Corchado and J. Espinosa-García, J. Chem. Phys. 105, 3160 (1996).
22. J. Espinosa-García and J. C. Corchado, J. Chem. Phys. 105, 3517 (1996).
23. J. Espinosa-García and J. C. Corchado, J. Phys. Chem. 100, 16561 (1996).
24. JANAF Thermochemical Tables, 3rd ed., edited by M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud (National Bureau of Standards, Washington D.C., 1985), Vol. 14.
25. G. T. Fraser and R. D. Suenram, J. Chem. Phys. 96, 7287 (1992).
26. L. O. Hargiss and W. C. Ermler, J. Phys. Chem. 92, 300 (1988).
27. N. C. Handy, J. F. Gaw, and E. D. Simandiras, J. Chem. Soc. Faraday II 83, 1577 (1987).
28. T. J. Lee, R. B. Remington, Y. Yamaguchi, and H. F. Schaefer III, J. Chem. Phys. 89, 408 (1988).
29. J. M. L. Martin, T. J. Lee, and P. R. Taylor, J. Chem. Phys. 97, 8361 (1992).
30. D. J. Defrees, W. J. Hehre, R. T. McIver, Jr., and D. H. McDaniel, J. Phys. Chem. 83, 232 (1979).
31. A. S. Carson, P. G. Laye, and M. Yurekli, J. Chem. Thermodyn. 9, 827 (1977).
32. V. P. Glushko, L. V. Gurvich, G. A. Bergman, I. V. Veits, V. A. Medvedev, G. A. Khachkunuzov, and V. S. Yungman, Thermodinamicheski svoistra individual 'mikh veshchestv (Nauka, Moskow, 1978), Vol. I, Books 1 and 2.
33. W. R. Anderson, J. Phys. Chem. 93, 530 (1989).
34. J. Espinosa-García, J. C. Corchado, J. Fernández, and A. Márquez, Chem. Phys. Lett. 233, 220 (1995).
35. E. Kraka, J. Gauss, and D. Cremer, J. Chem. Phys. 99, 5306 (1993).
36. G. C. Schatz, in Advances in Molecular Electronic Structure Theory, edited by T. H. Dunning, Jr. (JAI, Greenwich, 1990), Vol. I, p. 85.
37. M. Page and J. W. McIver, J. Chem. Phys. 88, 922 (1988).
38. W. H. Miller, N. C. Handy, and J. E. Adams, J. Chem. Phys. 72, 99 (1980).
39. R. Steckler, W.-P. Hu, Y.-P. Liu, G. C. Lynch, B. C. Garrett, A. D. Isaacson, D.-h. Lu, V. S. Melissas, T. N. Truong, S. N. Rai, G. C. Hancock, J. G. Lauderdale, T. Joseph, and D. G. Truhlar, POLYRATE, Version 6.2 (University of Minnesota, Minneapolis, 1994).
40. 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).
41. G. A. Natanson, B. C. Garrett, T. Truong, T. Joseph, and D. G. Truhlar, J. Chem. Phys. 94, 7875 (1991).
42. C. F. Jackels, Z. Gu, and D. G. Truhlar, J. Chem. Phys. 102, 3188 (1995).
43. E. Kraka and T. H. Dunning, Jr., in Advances in Molecular Electronic Structure Theory, edited by T. H. Dunning, Jr. (JAI, Greenwich, 1990), Vol. I, p. 129.
44. D. G. Truhlar, A. D. Isaacson, and B. C. Garrett, in Theory of Chemical Reaction Dynamics, edited by M. Baer (CRC, Boca Raton, 1985), Vol. 4, p. 65.