Title of article :
Stereodynamics of the reaction H + LiH (v = 0, j = 0) → H2 + Li and its isotopic variants
Author/Authors :
Liu، نويسنده , , Yufang and He، نويسنده , , Xiaohu and Shi، نويسنده , , Deheng and Sun، نويسنده , , Jinfeng، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2011
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.
Keywords :
vector correlation , + , H , Quasi-classical trajectory , LiH reaction , Reactive probability
Journal title :
Computational and Theoretical Chemistry
Journal title :
Computational and Theoretical Chemistry