Quantum stereodynamical control of charge transfer in low-temperature H+ + NO (<i>v</i> = 0, <i>j</i> = 2) collisions

Abstract

Quantum dynamical calculations are performed to investigate the stereodynamical effects of the collision-induced charge-transfer (CT) between H+ and aligned NO (v = 0, j = 2) molecules at low temperatures. The calculations use the time-dependent wave packet method and are based on the recently reported nonadiabatic PESs [Z. Wang, S. Hou, and C. Xie, Phys. Chem. Chem. Phys. 25, 23808 (2023)]. The results demonstrate that the initial rotational excitation has a minimal effect on the CT process, whereas the reactant alignment significantly affects the rate coefficients and integral cross sections. The highest reaction rates and cross sections occur at the perpendicular alignment, where side-on collisions enhance the CT efficiency, especially at low temperatures. Differential cross sections (DCSs) reveal that parallel alignment promotes forward and backward scattering, while increasing alignment angle β of the molecular bond axes with respect to the collision direction introduces a backward scattering hump at low temperatures. Moreover, constructive quantum interference in the m-dependent DCSs, where m denotes the magnetic projection quantum number, accounts for the enhanced backward scattering at the perpendicular alignment, reflecting the influence of quantum interference on stereodynamical effects during the CT process.