Study of Gas-phase Reactions within the Modified Marcus Model. V. Arrhenius Equation for the Reaction CH3OH + CH3 → CH2OH + CH4

Abstract

A theoretical study of the kinetics of the gas-phase reaction СН₃OH + СН₃ → СН₂OH + СН₄ (energy calculation level UCCSD (T)/6-311G**//B3LYP/6-31+G**) in the temperature range 2000–10 K was performed. A discussion is carried out within the framework of a modified version of the Marcus model. The obtained results are used to analyze the Arrhenius equation in terms of the change in temperature of each of the parameters included in the expression for the reaction rate constant. In accordance with the change in the influence of various factors on the shape (slope and curvature) of the Arrhenius plot, the temperature intervals 2000 - 600, 600 - 80 and 80 - 10 K are distinguished.