Ab initio study on reaction path and rate constant of the hydrogen atom abstraction reaction HNCO + N → NCO + NH

Journal of Molecular Structure: THEOCHEM

Volumn 459, Issue 1-3, 1999, Pages 37-46

  Xu, Zhen Feng ^a   Sun, Chia Chung ^a  

^a JILIN UNIVERSITY   (China)

Author keywords

Ab initio; Hydrogen atom; Transition state

Indexed keywords

ISOCYANIC ACID DERIVATIVE; NITRIC OXIDE;

ARTICLE; CHEMICAL REACTION; CHEMICAL STRUCTURE; GEOMETRY; HYDROGEN BOND; VIBRATION;

EID: 0033535017     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00255-3     Document Type: Article

References (19)

1. Miller J.A., Bowman C.T. Prog. Energy Combust. Sci. 15:1989;287.
2. Mertens J.D., Kohse-Hoinghaus K., Hanson R.K., Bowman C.T. Int. J. Chem. Kinet. 23:1991;655.
3. Truhlar D.G., Garrett B.C. Acc. Chem. Res. 13:1980;440.
4. Garrett B.C., Truhlar D.G., Grev R.S., Magnuson A.W. J. Phys. Chem. 84:1980;1730.
5. D.G. Truhlar, A.D. Isaacson, B.C. Garrett, in: M. Baer (Ed.), Theory of Chemical Reaction Dynamics, CRC Press, Boca Raton, FL, 1985, p. 65.
6. Baldridge K.M., Gordon M.S., Steckler R., Truhlar D.G. J. Phys. Chem. 93:1989;5107.
7. Xu Z.-F., Fang D.-C., Fu X.-Y. J. Phys. Chem. 99:1995;5889.
8. Xu Z.-F., Fang D.-C., Fu X.-Y. J. Phys. Chem. 101:1997;4432.
9. M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, M.W. Wong, J.B. Foresman et al., GAUSSIAN 92, Gaussian Inc., Pittsburgh, PA, 1992.
10. W.J. Hehre, L. Radom, P.V.R. Schleyer, J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986.
11. Pople J.A., Binkley J.S., Seeger R. Int. J. Quantum Chem. Symp. 10:1976;1.
12. Pople J.A., Head-Gordon M., Raghavachari K. J. Chem. Phys. 87:1987;5968.
13. Fukui K. J. Phys. Chem. 74:1970;4161.
14. Gonzalez C., Schlegel H.B. J. Phys. Chem. 90:1989;2154.
15. Gonzalez C., Schlegel H.B. J. Phys. Chem. 94:1990;5523.
16. A.D. Isaacson, D.G. Truhlar, S.N. Rai, R. Steckler, G.C. Hancock, POLYRATE, University of Minnesota, MN, 1987.
17. Harmony M.D., Laurie V.W., Kuczkowski R.L., Schwendeman R.H., Ramsay D.A., Lovas F.J., Lafferty W.J., Maki A.G. J. Phys. Chem. Ref. Data. 8:1979;619.
18. Jacox M.E. J. Phys. Chem. Ref. Data. 19:1990;1387.
19. K.P. Huber, G. Herzberg, Molecular Spectra and Molecular structurer (IV): Constants of Diatomic Molecules, Van Nostrand Reinhold, New York, 1979.