Article ID Journal Published Year Pages File Type
5395195 Computational and Theoretical Chemistry 2011 7 Pages PDF
Abstract
Quasi-classical trajectory (QCT) method is used to calculate the stereodynamics of the reactions H + LiH (v = 0, j = 0) → H2 + Li and its isotopic variants based on the ground electronic state potential energy surface (PES) reported by Prudente et al. [14]. The reactive probabilities of the title reactions are computed. We also observed the changes of vector correlations and four generalized polarization-dependent differential cross-sections (PDDCSs) at different collision energies, and we compared the stereodynamics among different isotopic variants of the title reactions. The product polarization distribution of the title reactions exhibits distinct difference which may arise from different mass combinations or kinetic energies.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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