Application of semirigid vibrating rotor target model to reaction of H+CH4→CH3+H2

Abstract

The SVRT (semirigid vibrating rotor target) model is applied to study the reaction of H+CH4→CH3+H2 using time-dependent wave packet (TDWP) method. Applying the basic SVRT model, reliable quantum dynamics calculation for any atom–polyatom reaction can be carried out in four mathematical dimensions (4D) only. In the current study, reaction probability, cross-section, and rate constant are calculated for the title reaction from the ground state of the reagent. The energy dependence of the calculated reaction probability shows oscillatory structures, similar to those observed in the H+H2 reaction. Those structures are generally associated with broad dynamical resonances and are washed out in the energy dependence of integral cross-sections due to summation over partial waves. Our calculated rate constant is in good agreement with experimental measurement. The present results demonstrate that the SVRT model for atom–polyatomic reaction provides a practical and accurate approach for studying chemical reactions involving polyatomic molecules.