Theoretical investigation on mechanism reaction of methane gas with hydroxyl free radical

Abstract

Potential energy surface have been performed to estimate the reaction mechanism of methane with hydroxyl radical in vacuum using modern quantum mechanics calculation methods that’s package on hyperchem8.02 program. Optimized structures and structural reactivates have been studied through bond stability and angles using DFT calculation based on the basis set 6-31G**. Energetic properties have been calculated like total energy, Gibbs free energy, entropy, heat of formation, and rate constant for all chemical species that’s participate in the suggested reaction mechanism. Reaction mechanism and rate determining step had been suggested according to calculation of energy barrier values and compares between the suggested competitive reactions for each probable reaction step. Suggested structures and the probable transition states have been studied.