Application of the large-curvature tunneling approximation to polyatomic molecules: Abstraction of H or D by methyl radical

Abstract

The large-curvature semiclassical ground-state tunneling approximation, version 3 (abbreviated LCG3) has been implemented for variational transition state theory calculations on systems with more than three atoms. It is illustrated by applications to the hydrogen and deuterium atom transfer reactions of CH 3 with H 2, D 2, and HD and to a six-body model of the reaction of CH 3 with benzene to produce CH 4 and a phenyl radical.