Investigation of methyl radical with methane and methanol reactions in the framework of a non-equilibrium approach; dynamic aspect

Within the framework of the non-equilibrium approach, the thermal rate constants of the methyl radical with methane (reaction (1)) and C-H and O-H bonds of methanol (respectively, reactions (2) and (3)) were calculated in the experimental temperature range: 450-800 K for reaction 1 and 350 - 550 K for reactions (2) and (3); geometry optimization level B3LYP/6-31+G**, SP calculation levels C & Scy;SD(T)/6-311++G** for reaction (1) and C & Scy;SD(T)/6-311G** for reactions 2 and 3.The analysis of the obtained results demonstrates differences in the dynamics of the H-atom transition. The possibility of describing the dynamic situation in terms of the tunneling time of the H atom and the half-life of the umbrella oscillation of the methyl radical is discussed.