Ethyl radical potential energy surface

Christine S. Sloane, William L. Hase

Research output: Contribution to journalArticle

20 Scopus citations

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.

Original languageEnglish
Pages (from-to)210-221
Number of pages12
JournalFaraday Discussions of the Chemical Society
Volume62
DOIs
StatePublished - 1977

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