Theoretical rate constant of methane oxidation from the conventional transition-state theory.

The potential energy surface for the first step of the methane oxidation CH + O➔CH + HO was studied using the London-Eyring-Polanyi-Sato equation (LEPS) and the conventional transition-state theory (CTST). The calculated activation energy and rate constant values were in good agreement with the experimental and theoretical values reported in the literature using the shock tube technique and coupled cluster method respectively. The rate equation from CTST, although simple, provides good results to study the H-shift between methane and the oxygen molecules.