Quantum dynamics study of isotope effect for H+CH4 reaction using the SVRT model

Abstract

The semirigid vibrating rotor target model is applied to study the isotope effect in reaction H+CH4→H2+CH3 using time-dependent wave-packet method. The reaction probabilities for producing H2 and HD product channels are calculated. The energy dependence of the reaction probabilities shows oscillating structures for both reaction channels. At low temperature or collision energies, the H atom abstraction is favored due to tunnelling effect. In partially deuterated CHxDy (x+y=4), the breaking of the C–H bond is favored over that of the C–D bond in the entire energy range studied. In H+CHD3 reaction at high energies, the HD product dominates simply due to statistical factor.