A statistical rate constant calculation method based on Monte Carlo transition state theory and application to unimolecular dissociation of HFCO

Journal of Chemical Physics

Volumn 110, Issue 2-12, 1999, Pages 2778-2784

  Okuno, Yoshishige ^a  

^a DAICEL CORPORATION   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0042765052     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477921     Document Type: Article

References (63)

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26. The equivalence between the Grote-Hynes theory [R. F. Grote and J. T. Hynes, J. Chem. Phys. 73, 2715 (1980)] and the conventional TST has been clarified by several researchers. This equivalence is attributed to the fact that the conventional TST dividing surface, a hypersurface at a transition state perpendicular to the reactive normal coordinate, is a well- defined one which causes no barrier recrossing within a second-order approximation. The discussion appears in the following papers: G. van der Zwan and J. T. Hynes, J. Chem. Phys. 78, 4174 (1983); Chem. Phys. 90, 21 (1984); E. Pollak, J. Chem. Phys. 85, 865 (1986); M. Nagaoka, N. Yoshida, and T. Yamabe, Int. J. Quantum Chem. 60, 287 (1996); Y. Okuno, J. Chem. Phys. 105, 5817 (1996).
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