A Quantum Mechanical Study of the k–j and k′–j′ Vector Correlations for the H + LiH → Li + H₂ Reaction

Abstract

We have characterized the stereodynamics of the H + LiH (v = 0, j = 0-1) reactive collisions leading to H formation through the quantum mechanical analysis of the k-j and k'-j' vector correlations that describe the polarization of the reactants and products, respectively. Our results, which cover the collision energy interval between 10 and 1 eV, are unexpectedly complex given the apparent simplicity and featureless nature of the potential energy surface for the LiH system and point toward the existence of a dynamical barrier connected to the centrifugal barrier. Both reactants and products, in particular the second ones, display strong directional preferences in the cold region that indicate a bias for collinear approaching and departing geometries and are independent of the final state of the products. As more energy is available for the reaction, the polarization of reactants and products becomes weaker and strongly dependent on the final state. While stereodynamical control is feasible and significant in the cold region, its extent becomes negligible for other energetic regimes.

New Diabatic Potential Energy Surfaces for the Li + H2 Reaction and Time-Dependent Quantum Wave Packet Studies

“…The WCBG-PES, PMM-PES, and YHC-PES were widely used in recent years. Specifically, the dynamics properties of the reaction were studied in detail based on these PESs, including reaction probability, ,− integral cross section (ICS), ,,− differential cross section (DCS), ,,, thermal rate constant, ,,, and stereodynamics, ,, among others. In contrast, the reaction has received limited theoretical attention.…”

Time-dependent wave packet dynamics study of the resonances in the H + LiH+(v = 0, j = 0) → Li+ + H2 reaction at low collision energies

“…Given its important role in stellar evolution and the galactic lithium production of the primitive universe, the past few decades have witnessed progressive interest in the gas-phase lithium chemistry system, such as LiH 2 [1][2][3][4] and LiH 2 + . [5][6][7][8] Indeed, LiH and its ionic variants are primarily formed by the radiative association process during the recombination era and LiH + is more abundant than LiH due to the fact that the latter is mainly ionized at low redshifts.…”