Reactive Behavior of the [LiH_2]~= System II. Collision -Induced Dissociation and Collinear Reation Dynamics of LiH~+H from Quantum Time Dependent Calculations

摘要

The time-dependent approach to reactive scattering scattering is applied to the study of the collinear collisions for the LiH~++H sysem . The reaction LiH~++H->H_2Li~+ is adiabatically confined tothe ground electronic state of the LiH~+ system and is highly exoergic (approx 4.2 eV). However, despite the strong energetic gain, the present calculations show that the reactive component is onl a negligible outcome of the encounters while the simple inelastic scattering process and the collision-induced dissociation dominated the dynamics. The binding energy of the LiH~+ reagent molecule is so weak that the heshold of the triatomic dissociation channels becomes open at a collision energy of only a few tenths of an electronvolt. The total dissociation probabilities are obtained via an accurate computation of all the possible bound-to bound transition probabilities are obtained via an accurate computation of all the possible bound-to bound transition probabilities (reactive and nonreactive) using the quantum time-dependent approach described herein