A time-dependent quantum dynamics study of the H2+CH3→H+CH4 reaction

Abstract

We present a time-dependent wave-packet propagation calculation for the H2+CH3→H+CH4 reaction in six degrees of freedom and for zero total angular momentum. Initial state selected reaction probabilities for different initial rotational–vibrational states are presented in this study. Excitation of the H2 stretch enhances the reaction probability, whereas the excitation of the CH3 umbrella mode has the opposite effect. The cumulative reaction probability (CRP) is obtained by summing over initial-state-selected reaction probabilities. The energy-shift approximation to account for the contribution of degrees of freedom missing in the six-dimensional calculation is employed to obtain an approximate full-dimensional CRP. Thermal rate constant is compared with different experiment results.