Quasi-classical trajectory study of H+LiH (v=0, 1, 2, j=0)→Li+H2 reaction on a new global potential energy surface

doi:10.1088/1674-1056/28/8/083402

摘要/Abstract

摘要： Quasi-classical trajectory (QCT) calculations are reported for the H+LiH (v=0-2, j=0)→Li+H₂ reaction on a new ground electronic state global potential energy surface (PES) of the LiH₂ system. Reaction probability and integral cross sections (ICSs) are calculated for collision energies in the range of 0 eV-0.5 eV. Reasonable agreement is found in the comparison between present results and previous available theoretical results. We carried out statistical analyses with all the trajectories and found two main distinct reaction mechanisms in the collision process, in which the stripping mechanism (i.e., without roaming process) is dominated over the collision energy range. The polarization dependent differential cross sections (PDDCSs) indicate that forward scattering dominates the reaction due to the dominated mechanism. Furthermore, the reactant vibration leads to a reduction of the reactivity because of the barrierless and attractive features of PES and mass combination of the system.

关键词: quasi-classical trajectory, H+LiH, vibrational excitation, reaction dynamics

Abstract: Quasi-classical trajectory (QCT) calculations are reported for the H+LiH (v=0-2, j=0)→Li+H₂ reaction on a new ground electronic state global potential energy surface (PES) of the LiH₂ system. Reaction probability and integral cross sections (ICSs) are calculated for collision energies in the range of 0 eV-0.5 eV. Reasonable agreement is found in the comparison between present results and previous available theoretical results. We carried out statistical analyses with all the trajectories and found two main distinct reaction mechanisms in the collision process, in which the stripping mechanism (i.e., without roaming process) is dominated over the collision energy range. The polarization dependent differential cross sections (PDDCSs) indicate that forward scattering dominates the reaction due to the dominated mechanism. Furthermore, the reactant vibration leads to a reduction of the reactivity because of the barrierless and attractive features of PES and mass combination of the system.

Key words: quasi-classical trajectory, H+LiH, vibrational excitation, reaction dynamics

中图分类号: (Scattering of atoms and molecules)

34.50.-s

82.20.Fd (Collision theories; trajectory models) 82.20.-w (Chemical kinetics and dynamics)

王玉良, 宿德志, 刘存海, 李慧. Quasi-classical trajectory study of H+LiH (v=0, 1, 2, j=0)→Li+H₂ reaction on a new global potential energy surface[J]. 中国物理B, 2019, 28(8): 83402-083402.

Yu-Liang Wang(王玉良), De-Zhi Su(宿德志), Cun-Hai Liu(刘存海), Hui Li(李慧). Quasi-classical trajectory study of H+LiH (v=0, 1, 2, j=0)→Li+H₂ reaction on a new global potential energy surface[J]. Chin. Phys. B, 2019, 28(8): 83402-083402.

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Quasi-classical trajectory study of H+LiH (v=0, 1, 2, j=0)→Li+H₂ reaction on a new global potential energy surface

Quasi-classical trajectory study of H+LiH (v=0, 1, 2, j=0)→Li+H₂ reaction on a new global potential energy surface

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