State-to-state dynamics of H + LiHe+ (<i>v</i> = 0, <i>j</i> = 0) → LiH+ + He reaction

This work reports the new and up-to-date dynamical investigation of an exoergic reaction, H + LiHe+ (v = 0, j = 0) → LiH+ + He, carried out using the Coriolis coupled time-dependent quantum mechanical and quasi-classical trajectory methods up to the collision energy of 1.0 eV. The potential energy surface used in this work was recently developed in our group [Rawat et al., J. Chem. Phys. 161, 124308 (2024)]. Various reaction observables, such as reaction probability, integral cross sections (ICSs), rate constants, and energy disposal mechanism, are investigated at both state-selected and state-to-state levels. Attempts are made to analyze the reaction mechanism by combining the observed results. Total reaction probability for different J (three-body total angular momentum) collisions and ICSs at state-selected and state-to-state levels show rich resonances, a consequence of the well present in the underlying potential energy surface. The low-energy (∼0.074 96 eV) collision-induced dissociation channel affects the reaction, showing visible effects on reaction observables. These results are significantly different from the previously reported results, which likely improves the understanding of lithium chemistry in the early universe.