Isotope effect and Coriolis coupling effect forthe Li + H(D)Cl → LiCl + H(D) reaction  

作　　者：Hongsheng Zhai Guanglei Liang Junxia Ding Yufang Liu 翟红生;梁广雷;丁俊霞;刘玉芳(College of Physics and Materials Science, Henan Normal University;Spectral Measurement and Application of Infrared Material Key Laboratory of Henan Province,Academy of Physics and Materials Science, Henan Normal University;State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences)

机构地区：[1]College of Physics and Materials Science, Henan Normal University [2]Spectral Measurement and Application of Infrared Material Key Laboratory of Henan Province,Academy of Physics and Materials Science, Henan Normal University [3]State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences

出　　处：《Chinese Physics B》2019年第5期90-94,共5页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant Nos.11274096 and 11604083)

摘　　要：A time-dependent quantum wave packet method is used to investigate the dynamics of the Li + H(D)Cl reaction based on a new potential energy surface(J. Chem. Phys. 146 164305(2017)). The reaction probabilities of the Coriolis coupled(CC) and centrifugal sudden(CS) calculations, the integral cross sections, the reaction rate constants are obtained. The rate constants of the Li + HCl reaction are within the error bounds at low temperature. A comparison of the CC and CS results reveals that the Coriolis coupling plays an important role in the Li + H(D)Cl reaction. The CC cross sections are larger than the CS results within the entire energy range, demonstrating that the Coriolis coupling effect can more effectively promote the Li + DCl reaction than the Li + HCl reaction. It is found that the isotope effect has a great influence on the title reaction.A time-dependent quantum wave packet method is used to investigate the dynamics of the Li + H(D)Cl reaction based on a new potential energy surface(J. Chem. Phys. 146 164305(2017)). The reaction probabilities of the Coriolis coupled(CC) and centrifugal sudden(CS) calculations, the integral cross sections, the reaction rate constants are obtained. The rate constants of the Li + HCl reaction are within the error bounds at low temperature. A comparison of the CC and CS results reveals that the Coriolis coupling plays an important role in the Li + H(D)Cl reaction. The CC cross sections are larger than the CS results within the entire energy range, demonstrating that the Coriolis coupling effect can more effectively promote the Li + DCl reaction than the Li + HCl reaction. It is found that the isotope effect has a great influence on the title reaction.

关 键 词：ISOTOPE effect CORIOLIS coupling rate CONSTANT quantum wave PACKET 

分 类 号：O4[理学—物理]