Ethyl radical potential energy surface
- 1 January 1977
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Faraday Discussions of the Chemical Society
- Vol. 62, 210-221
- https://doi.org/10.1039/dc9776200210
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.Keywords
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