Isotope effect and Coriolis coupling effect for the Li plus H(D)Cl -> LiCl H(D) reaction
Isotope effect and Coriolis coupling effect for the Li plus H(D)Cl -> LiCl H(D) reaction
复制标题
Li + H(D)Cl -> LiCl H(D) 反应的同位素效应和科里奥利耦合效应
DOI：
10.1088/1674-1056/28/5/053401
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发表时间：
2019
影响因子：
1.7
通讯作者：
Liu Yufang
中科院分区：
文献类型：
--
作者：
Zhai Hongsheng;Liang Guanglei;Ding Junxia;Liu Yufang
基于一种新的势能面，利用时变量子波包方法研究了Li+ H (D) Cl反应的动力学。物理学报，146,164305（2017）。计算了科里奥利耦合（CC）和离心突然（CS）的反应概率、积分截面和反应速率常数。在低温下，Li+ HCl反应的速率常数在误差范围内。CC和CS结果的比较表明，科里奥利耦合在Li+ H (D) Cl反应中起重要作用。在整个能量范围内，CC截面均大于CS结果，说明科里奥利耦合效应比Li+ HCl反应更有效地促进Li+ DCl反应。发现同位素效应对标题反应有很大的影响。(纸)
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.(paper)