Isotope effects of quantum dynamics for the Cl + CH 4/CD 4 reaction

Abstract

Based on a recently developed potential energy surface and the semi-rigid vibrating rotor target model, a time-dependent wave packet dynamic study for the isotope effects of the Cl + CH 4/CD 4 reactions was conducted. The initial state-specific probabilities exhibited the replacement of hydrogen by deuterium significantly decreased the reaction ability, and the rovibrational excitations of the methane molecule favored the progress of the reaction. Additionally, the ground state rate constants are reported and compared with the experimental and other theoretical ones.