State-to-state quantum dynamics studies of the H + LiH+ → Li+ + H2 reaction

Abstract

ABSTRACTQuantum dynamical calculations of the H + LiH+ → Li+ + H2 reaction were performed based on the potential energy surface (PES) reported by Dong et al. (RSC Adv. 7, 7008 (2017)) using the time-dependent quantum wave packet method in collision energy range from 0.01 to 1.0 eV. Dynamics properties such as reaction probability, integral cross section, differential cross section (DCS), and thermal rate constant of the H + LiH+ → Li+ + H2 reaction were reported at the state-to-state level of theory and compared with available theoretical calculations. The results indicated that present values are in good agreement with results obtained from the quasi-classical trajectory method. However, large differences can be found between present values and previous quantum results. This can be attributed to the different PESs used in the calculation and the CS approximation was adopted in previous theoretical studies. In addition, the ‘rebound’ reaction mechanism was proposed in previous theoretical studies in a high collision energy range. However, the DCS scattering signals calculated in the present work indicated that complex-forming and direct abstract reaction mechanisms are dominant in low and high collision energies, respectively.