Ab initio MO calculations for the reactions of NH2 with H2, H2O, NH3 and CH4: Prediction of absolute rate constants and kinetic isotope effects

Journal of Molecular Structure: THEOCHEM

Volumn 461-462, Issue , 1999, Pages 223-238

  Mebel, A M ^a,b   Moskaleva, L V ^c   Lin, M C ^c  

^a INSTITUTE OF ATOMIC AND MOLECULAR SCIENCES   (Taiwan)

^b TAMKANG UNIVERSITY   (Taiwan)

^c EMORY UNIVERSITY   (United States)

Author keywords

Amino radical; G2M method; Hydrogen abstraction; Rate constant; Transition state theory

Indexed keywords

AMINE; AMMONIA; HYDROGEN; METHANE; WATER;

ARTICLE; CHEMICAL REACTION; CHEMICAL REACTION KINETICS; MATHEMATICAL COMPUTING; MOLECULAR INTERACTION; REACTION ANALYSIS; REACTION TIME;

EID: 0033515406     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00423-0     Document Type: Article

References (39)

1. Strobel D.F. Int. Rev. Phys. Chem. 3:1983;145.
2. R.K. Lyon, Int. J. Chem. Kinet. 8 (1976) 318; US patent 3,900,554.
3. Perry R.A., Siebers D.L. Nature. 324:1986;657.
4. Basch H., Hoz S. J. Phys. Chem. A. 101:1997;4416.
5. Cardy H., Liotard D., Dargelos A., Poquet E. Nouv. J. Chim. 4:1980;751.
6. Leroy G., Sana M., Tinant A. Can. J. Chem. 63:1985;1447.
7. Gordon M.S., Gano D.R., Boatz J.A. J. Am. Chem. Soc. 105:1983;5771.
8. P. Bätz, J. Ehbrecht, W. Hack, P. Rouveirolles, H.Gg. Wagner, in: Twenty-Second Symposium (International) on Combustion, The Combustion Institute, Pittsburgh, PA, 1988, p. 1107.
9. Garrett B.C., Koszykowski M.L., Melius C.F., Page M. J. Phys. Chem. 94:1990;7096.
10. Kraka E., Gauss J., Cremer D. J. Chem. Phys. 99:1993;5306.
11. Espinosa-Garcia J., Tolosa S., Corchado J.C. J. Phys. Chem. 98:1994;2337.
12. Gimenez X., Moreno M., Lluch J.M. Chem. Phys. 165:1992;41.
13. Espinosa-Garcia J., Corchado J.C., Sana M. J. Chim. Phys. 90:1993;1181.
14. Corchado J.C., Olivares del Valle F.J., Espinosa-Garcia J. J. Phys. Chem. 97:1993;9129.
15. Corchado J.C., Olivares del Valle F.J., Espinosa-Garcia J. J. Phys. Chem. 98:1994;5796.
16. Espinosa-Garcia J., Ojalvo E.A., Corchado J.C. J. Mol. Struct. (Theochem). 303:1994;131.
17. Espinosa-Garcia J., Corchado J.C. J. Chem. Phys. 101:1994;8700.
18. Corchado J.C., Espinosa-Garcia J., Hu W.-P., Rossi I., Truhlar D.G. J. Phys. Chem. 99:1995;687.
19. Mebel A.M., Morokuma K., Lin M.C. J. Chem. Phys. 103:1995;7414.
20. Liu R., Morokuma K., Mebel A.M., Lin M.C. J. Phys. Chem. 100:1996;9314.
21. Becke A.D. J. Chem. Phys. 98:1993;5648.
22. Lee C., Yang W., Parr R.G. Phys. Rev. B 37:1988;785.
23. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, Gaussian 94, Revision B.2, Gaussian Inc., Pittsburgh, PA, 1995.
24. MOLPRO is a package of ab initio programs written by H.-J. Werner and P.J. Knowles, with contributions from J. Almlöf, R.D. Amos, M.J.O. Deegan, S.T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A.J. Stone, P.R. Taylor, R. Lindh.
25. J.I. Steinfeld, J.S. Francisco, W.L. Hase, Chemical Kinetics and Dynamics, Prentice-Hall, Englewood Cliffs, 1989.
26. Demissy M., Lesclaux R. J. Am. Chem. Soc. 102:1980;2897.
27. Hack W., Rouveirolles P., Wagner H.Gg. J. Phys. Chem. 90:1986;2505.
28. Sutherland J.W., Michael J.V. J. Chem. Phys. 88:1988;830.
29. W. Hack, H. Kurzke, P. Rouveirolles, H.Gg. Wagner, in: Twenty-First Symposium (International) on Combustion, The Combustion Institute, Pittsburgh, PA, 1986, p. 905.
30. Ehbrecht J., Hack W., Rouveirolles P., Wagner H.Gg. Ber. Bunsenges. Phys. Chem. 91:1987;700.
31. Hack W., Kurzke H., Rouveirolles P., Wagner H.Gg. Ber. Bunsenges. Phys. Chem. 90:1986;1210.
32. Hennig G., Wagner H.Gg. Ber. Bunsenges. Phys. Chem. 99:1995;863.
33. Sana M., Leroy G., Villaveces J.L. Theor. Chim. Acta. 65:1984;109.
34. Silver J.A., Kolb C.E. Chem. Phys. Lett. 75:1980;191.
35. R.K. Hanson, S. Salimian, in: W.C. Gardiner (Ed.), Combustion Chemistry, Springer, New York, 1984.
36. Salimian S., Hanson R.K., Kruger C.H. Int. J. Chem. Kinet. 16:1984;725.
37. Zabielski M.F., Seery D.J. Int. J. Chem. Kinet. 17:1985;1191.
38. Jeffries J.B., Smith G.P. J. Phys. Chem. 90:1986;487.
39. Diau E.W.-G., Tso T.-L., Lee Y.-P. J. Phys. Chem. 94:1990;5261.