Coriolis coupling effect of state-to-state quantum dynamics for He + HeH+

Abstract

To study the Coriolis coupling (CC) effect on the proton transfer reaction He + HeH+ → HeH+ + He on a state-to-state level, a time-dependent quantum wave packet approach is performed based on a new potential energy surface constructed by Liang et al. The CC and centrifugal sudden (CS) approximation state-to-state integral cross section and thermal rate constants are obtained for the first time. The total and the state-to-state differential cross sections (DCSs) are calculated over a collision energy range of 0.01–0.4 eV. Comparisons between the CC and CS results reveal that the CC effect significantly influences the title reaction and that neglecting the CC effect lowers the cross sections and thermal rate constant. The CC effect significantly influences the DCSs, especially at higher product rotational quantum numbers. For the v′ = 0 product states, neglecting the CC effect leads to a much larger relative error in the calculated DCSs than in the v′ = 1 case. Reactant vibrational excitations have more effect in promoting reactivity than the rotational excitations.