Ab initio molecular orbital dynamic reaction path simulations of HNC HCN isomerization reaction: Election of the reaction mode in a thermally excited system

Journal of Molecular Structure: THEOCHEM

Volumn 458, Issue 3, 1999, Pages 285-291

  Kumeda, Yuko ^a   Minami, Yumi ^a   Takano, Keiko ^a   Taketsugu, Tetsuya ^b   Tsuneo Hirano, ^a  

^a OCHANOMIZU UNIVERSITY   (Japan)

^b Univ T   (Japan)

Author keywords

Coherent convergence to the reaction mode; Dynamic reaction path (DRP) simulation; HNC HCN isomerization reaction; Intramolecular vibrational energy redistribution; Intrinsic dynamic reaction path

Indexed keywords

CARBON; HYDROGEN; NITROGEN;

ARTICLE; CHEMICAL REACTION; ENERGY TRANSFER; ISOMERISM; MOLECULAR DYNAMICS; SIMULATION; VIBRATION;

EID: 0033593195     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00250-4     Document Type: Article

References (39)

1. M. Toda, in: R.K. Bullough, P.J. Caudrey (Ed.), Solitons, Springer, New York, 1980, pp. 143-155.
2. Fukui K. J. Phys. Chem. 74:1970;4161.
3. Ishida K., Morokuma K., Komornicki A. J. Chem. Phys. 66:1977;2153.
4. Quapp W., Heidrich D. Theor. Chim. Acta. 66:1984;245.
5. Schmidt M.W., Gordon M.S., Dupuis M. J. Am. Chem. Soc. 107:1985;2585.
6. Page M., McIver J.W. J. Chem. Phys. 88:1988;922.
7. Gonzalez C., Schlegel H.B. J. Chem. Phys. 90:1989;2154.
8. Stewart J.J.P., Davis L.P., Burggraf L.W. J. Comp. Chem. 8:1987;1117.
9. Maluendes S.A., Dupuis M. J. Chem. Phys. 93:1990;5902.
10. Taketsugu T., Hirano T. J. Chem. Phys. 104:1996;6081.
11. T. Taketsugu, M.S. Gordon, J. Phys. Chem. 99 (1995) 8462, 14597.
12. Taketsugu T., Gordon M.S. J. Chem. Phys. 103:1995;10042.
13. Taketsugu T., Gordon M.S. J. Chem. Phys. 104:1996;2834.
14. Gordon M.S., Chaban G., Taketsugu T. J. Phys. Chem. 100:1996;11512.
15. Helgaker T., Uggerud E., Jensen H.J.A. Chem. Phys. Lett. 173:1990;145.
16. Uggerud E., Helgaker T. J. Am. Chem. Soc. 114:1992;4265.
17. Chen W., Hase W.L., Schlegel H.B. Chem. Phys. Lett. 228:1994;436.
18. Bentley J.A., Bowman J.M., Gazdy B., Lee T.J., Dateo C.E. Chem. Phys. Lett. 198:1992;563.
19. Bowman J.M., Gazdy B., Bentley J.A., Lee T.J., Dateo C.E. J. Chem. Phys. 99:1993;308.
20. Peric M., Mladenović M., Peyerimhoff S.D., Buenker R.J. Chem. Phys. 86:1984;85.
21. De Leon N., Ling S. J. Chem. Phys. 101:1994;4790.
22. Tang H., Jang S., Zhao M., Rice S.A. J. Chem. Phys. 101:1994;8737.
23. Ling S. J. Chem. Phys. 100:1994;8554.
24. Ling S. J. Chem. Phys. 101:1994;7185.
25. Smith R.S., Shirts R.B., Patterson C.W. J. Chem. Phys. 86:1987;4452.
26. Holme T.A., Hutchinson J.S. J. Chem. Phys. 83:1985;2860.
27. Jiang J., Hutchinson J.S. J. Chem. Phys. 95:1991;4044.
28. Lan B.L., Bowman J.M. J. Phys. Chem. 97:1993;12535.
29. Dion C.M., Chelkowski S., Bandrauk A.D., Umeda H., Fujimura Y. J. Chem. Phys. 105:1996;9083.
30. Gray S.K., Miller W.H., Yamaguchi Y., Schaefer III H.F. J. Chem. Phys. 73:1980;2733.
31. Bacic Z., Gerber R.B., Ratner M.A. J. Phys. Chem. 90:1986;3606.
32. Waite B.A. J. Phys. Chem. 88:1984;5076.
33. Hirano T., Taketsugu T., Kurita Y. J. Phys. Chem. 98:1994;6936.
34. Hirano T., Taketsugu T., Kurita Y. J. Phys. Chem. 98:1994;6942.
35. Roos B.O., Taylor P.R., Siegbahn P.E.M. Chem. Phys. 48:1980;157.
36. B.O. Roos, in: K.P.Lawley (Ed.), Advances in Chemical Physics, Vol. 69, Wiley, New York, 1987, pp. 339-445.
37. GAMESS, Feb. 2, 1997 Version.
38. Schmidt M.W., Baldridge K.K., Boatz J.A., Elbert S.T., Gordon M.S., Jensen J.J., Koseki S., Matsunaga N., Nguyen K.A., Su S., Windus T.L., Dupuis M., Montgomery J.A. J. Comput. Chem. 14:1993;1347.
39. E. Fermi, J. Pasta, S. Ulam, Collected Papers of ENRICO FERMI, Vol. 2, University of Chicago Press, Chicago, IL, 1965, pp. 978-988.