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Stereodynamics Study of Li+HF(v=0-3, j=0-40)→LiF+H Reaction at Low Energies
LI Hongzheng, LIU Xinguo, WANG Yanjie, LI Qi
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
2016, 33 (1):
83-90.
With potential energy surface constructed in 2003, we study stereodynamics of reaction Li+HF→LiF+H using quasiclassical trajectory (QCT) method. Polarization dependent differential cross sections (PDDCSs) and P(θr,φr) distributions describing k-k'-j' correlation related to collision energies. Vibrational states and rotational states are discussed at 1.15 kcal·mol-1-5.0 kcal·mol-1. Furthermore, cross sections are compared with that of other calculations and experiments. It indicates that vibrational and rotational excitations have stronger impacts on PDDCSs and P(θr,φr) than collision energy. Backscattering polarization of product rotational angular momentum is positive correlated with collision energy. Cross sections agree well with results of other theories and experiments in the range of calculation collision energies.
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