Quantum and quasi-classical studies of the He + HeD+ → HeD+ + He exchange reaction and its isotopic variant

Abstract

We have carried out a detailed dynamics study of the exchange reaction He + HeD+ (v = 0–2, j = 0) using both quasi-classical trajectory (QCT) and time-dependent wave packet (TDWP) methods on the new LYWZ potential energy surface constructed by Liang et al. (J Chem Phys 136:094307, 2012). Comparison between the integral cross sections (ICSs) from the QCT and TDWP calculations confirms the QCT method can be used to calculate the ICS for the title reaction. A comparison of ICSs with and without Coriolis coupling (CC) demonstrates that the CC is crucial for an accurate description of the dynamics of the title reaction. While reagent vibrational excitation has a marked and different influence on the title reaction and its isotopic variant He + HeH+, rotational excitation has nearly no influence for both reactions.