Coriolis coupling effects in exact quantum scattering study of the isotopic reaction dynamics of [formula omitted

Abstract

To study the Coriolis coupling (CC) effects on the reactions Ne+D2+/T2+, time-dependent quantum wave-packet scattering calculations are performed based on a new three-dimensional potential energy surface constructed by Lv et al. The CC and centrifugal sudden (CS) approximation reaction probabilities, the total reaction cross sections, and the rate constants are calculated over a collision energy range of 0.5–1.5eV. The CC reaction thresholds of both title reactions are lower than that of the CS reaction thresholds. Comparisons between the CC and CS cross sections for initial quantum numbers v=0 and j=0 reveal that neglecting the CC effect can significantly underestimate the reaction cross section. The thermal rate constants demonstrate that the mass difference induces the faster ion-molecular rotation of the D2+, which causes the reaction Ne+D2+ to occur easier than the reaction Ne+T2+. Initial vibrational excitation of the D2+/T2+ enhances the reactivity considerably.