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Volume 62, 1977
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Ethyl radical potential energy surface

Abstract

A potential energy hypersurface for the adiabatic process C2H5*⇄H + C2H4 is derived. The potential energy at configurations corresponding to C2H5* is calculated using the STO–3G self-consistent field method. The C2H4 region is formulated from available semi-empirical information. The continuous potential energy surface is conceived as an interpolation between these arrangements. The lowest energy reaction path and general surface features are fitted to a general analytical form for use in dynamical calculations.

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Article type: Paper
DOI: 10.1039/DC9776200210
Citation: Faraday Discuss. Chem. Soc., 1977,62, 210-221
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    Ethyl radical potential energy surface

    C. S. Sloane and W. L. Hase, Faraday Discuss. Chem. Soc., 1977, 62, 210
    DOI: 10.1039/DC9776200210

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