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Chin. Phys. B, 2019, Vol. 28(8): 083402    DOI: 10.1088/1674-1056/28/8/083402
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

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

Yu-Liang Wang(王玉良), De-Zhi Su(宿德志), Cun-Hai Liu(刘存海), Hui Li(李慧)
School of Basic Sciences for Aviation, Naval Aviation University, Yantai 264001, China
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.
Keywords:  quasi-classical trajectory      H+LiH      vibrational excitation      reaction dynamics  
Received:  05 March 2019      Revised:  19 May 2019      Accepted manuscript online: 
PACS:  34.50.-s (Scattering of atoms and molecules)  
  82.20.Fd (Collision theories; trajectory models)  
  82.20.-w (Chemical kinetics and dynamics)  
Corresponding Authors:  Yu-Liang Wang     E-mail:  yarmiay@163.com

Cite this article: 

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 2019 Chin. Phys. B 28 083402

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