The evaluation of the rate constants for a reversible unimolecular hydrogen transfer reaction that involves a cyclic transition state

Abstract

Intermolecular hydrogen transfer free radical reactions are common in the combustion process and in a number of organic chemistry reactions. Therefore, evaluating the pressure and temperature-dependent rate constants of them is of great importance. Basing on microcanonical Rice-Ramsperger-Kassel-Marcus (RRKM) theory, tunnelling correction, and internal rotation correction, we present a simple model that is able to give an estimate of the desired rate constants of a reversible unimolecular reaction. We then extend the simple reversible reaction model to calculate the overall relaxation rate constants of the combustion process of propane