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.