采用量子含时波包方法研究H/D+Li_2→LiH/LiD+Li反应  

H/D+Li_2→LiH/LiD+Li reactions studied by quantum time-dependent wave packet approach

作　　者：李文涛 于文涛 姚明海[1] Li Wen-Tao1,2, Yu Wen-Tao1,3, Yao Ming-Hai1(1Department of College Foundation Education, Bohai University, Jinzhou 121000, China;2State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China;3Third Senior Middle School of Dongfeng County, Liaoyuan 136300, Chin)

机构地区：[1]渤海大学基础教研部,锦州121000 [2]中国科学院大连化学物理研究所分子反应动力学国家重点实验室,大连116023 [3]东风县第三中学,辽源136300

出　　处：《物理学报》2018年第10期28-35,共8页Acta Physica Sinica

基　　金：辽宁省博士科学基金(批准号:201601349);辽宁省教育厅青年项目(批准号:LQ2017001)资助的课题~~

摘　　要：采用量子波包方法和二阶分裂算符方法对H/D+Li_2→LiH/LiD+Li反应在0.01到0.4 eV的碰撞能范围内进行了动力学计算.在态分辨的理论水平上计算了反应概率、积分截面、微分截面等动力学性质并与之前的理论结果进行了比较.结果表明:由于本文的计算中包含了总角动量J在体固定坐标轴上的所有投影所得,结果更加精确;此外,当H原子被重的同位素原子D取代,反应概率、积分截面增大,然而这并没有对反应机理产生大的影响.前后对称的微分截面表明插入反应机理在反应过程中占据主导地位.The isotopic effect is a significant way to further understand the reaction mechanism without greatly changing the system. However, the isotopic effect of the H ＋ Li2 reaction has received little attention in previous theoretical studies.Furthermore, as a deep potential well exists on the reaction path, obtaining convergent result is very time-consuming. So some approximate methods were used in previous theoretical calculations. However the Coriolis coupling effect plays an important role in the reaction, and thus whether these approximate methods are reasonable needs further testing. Based on the potential energy surface（PES） reported by Song et al., the dynamical calculations of H/D ＋ Li2 → LiH/LiD ＋ Li reactions are carried out by time dependent quantum wave packet method with second order split operator in a collision energy range from 0 to 0.4 eV. In order to obtain the convergent results, lots of convergence tests are carried out and because the Coriolis coupling effect plays an important role in the reaction, all the number of projections of total angular momentum J are included in the present calculation. The dynamical properties such as reaction probability, integral cross section, differential cross section are calculated and compared with previous theoretical values. Large discrepancies are found between present results and the values obtained from Gao et al. especially at high collision energies. Owing to the fact that the same PES is applied to the calculation and Gao＇s results of total angular momentum J = 0 accord well with the present values, we suppose that the parameters used in the calculation have little influence on the final results and the main discrepancies are attributed to the number of projections of total angular momentum which are cut off in Gao et al.＇s calculation. In order to verify our speculation, the numbers of projections of total angular momentum which are 1, 5, 10, 15, 20, and 25, are considered in the calculation, respectively. The results indicate that the m

关 键 词：H/D+Li2 反应概率 积分截面 同位素效应 

分 类 号：O643.1[理学—物理化学]