Quantum stereodynamic control of the Ne + H2+ ( <i>v</i> 0 = 0–2, <i>j</i> 0 = 1) proton transfer reaction

Abstract

This study explores the quantum stereodynamic control of proton transfer in the Ne + H2+ (v0 = 0–2, j0 = 1) → NeH+ + H reaction using the time-dependent wave packet approach. The calculated isotropic integral cross sections for v0 = 1 and 2 are in reasonable agreement with the latest experimental results. Regarding the stereodynamic effects, the parallel configuration enhances reactivity, while the perpendicular configuration suppresses it in the endothermic reactions (v0 = 0–1). For the exothermic v0 = 2 case, the parallel configuration exhibits an inhibitory effect at low collision energies but, together with the perpendicular configuration, enhances the reactivity at higher energies. Moreover, the parallel alignment favors energy transfer into product translation, enhancing forward scattering. In contrast, the perpendicular alignment drives energy into rotation, resulting in increased sideways and backward scattering. These results are expected to shed light on future experimental and theoretical efforts aimed at understanding orientation-controlled proton transfer in rare-gas atom–molecule ion reactions.