D+DBr反应的态-态动力学研究  

State-to-state dynamics of D+DBr reaction

作　　者：袁方园[1] 朱子亮[1] Yuan Fang-Yuan;Zhu Zi-Liang(College of General Education,Weifang University of Science and Technology,Shouguang 262700,China)

机构地区：[1]潍坊科技学院通识学院,寿光262700

出　　处：《物理学报》2020年第11期78-85,共8页Acta Physica Sinica

摘　　要：在0-2.0 eV的碰撞能范围内采用含时量子波包方法和二阶分裂算符传播子对初始量子态为(v0=0,j0=0)的D+DBr反应进行了态分辨理论水平上的动力学计算.计算了抽取反应通道D+DBr→Br+D2和置换反应通道D’+DBr→D+D’Br的反应概率、积分截面、微分截面、产物的振动和转动分布以及速率常数等动力学性质,并与相应的理论和实验结果进行了比较.结果表明:计算的速率常数与实验结果十分符合.微分截面的结果表明:对于抽取反应,前向的剥离反应机制在反应过程中占据主导地位;对于置换反应,头碰头的反弹机制占据主导地位.The state-to-state quantum dynamics studies of the abstraction channel D+DBr→Br+D2 and exchange channel D′+DBr→D+D′Br of the D+DBr reaction are carried out by using the time-dependent wave packet method with second-order split operator in a collision energy range from 0 to 2.0 eV.The potential energy surface reported by Li et al.(Li W T,He D,Sun Z G 2019 J.Chem.Phys.151185102)is adopted in this work.The dynamics properties such as reaction probability,integral cross section(ICS),differential cross section(DCS),the distribution of product ro-vibrational states,specific-state rate constant,etc.are reported and compared with available theoretical and experimental values.The ICSs are compared with the values reported by Zhang et al.and good agreement is achieved between each other,except a little difference at high collision energy.The specific-state rate constants of the title reaction are studied in a temperature range from 200 to 1000 K and present values are in good agreement with experimental data and the Zhang et al.’s results.For abstraction reaction,the backward DCSs reflect the head on“rebound”mechanism dominates in the low collision energy region and abstract mechanism plays a dominant role for the abstraction reaction at high collision energy.In addition,sideward DCSs are observed which stem from the crossing of the two electronic states on the potential energy surface and these values are not reliable.For exchange reaction,the head on“rebound”mechanism dominates the reaction in the collision energy range studied.However,the forward and sideward DCSs are more and more apparent as the collision energy increases.

关 键 词：D+DBr 反应概率 积分截面 速率常数 

分 类 号：O643.1[理学—物理化学]