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Quasiclassical Trajectory Simulation of the Chemical Reaction Ba+HF(v,J)→BaF(v′,J′)+H
Zhang Xin, Xie Tingxian, Zhao Meiyu, Han Keli*
State Key Laboratory of Molecular Reaction Dynamics,Dalian Institute of Chemical Physics,Chinese Academy of Sciences,Dalian 116023
Abstract:
Ba+HF reaction is an interesting example whether for the experiment or theoretical research. But no potential energy surface for this reaction emerges for a long time because of the difficulty of the exact ab initio caused by the large mass number of the Ba atom. The first quasiclassical trajectory calculation for the exothermic reaction Ba+HF (v,J) → BaF(v′,J′)+H is carried out based on a constructed extended-LEPS PES. The calculated BaF product state distributions agree closely with experiment for both Ba+HF(v=0) and Ba+HF(v=1) . The reaction mechanism is described as following two pathways, abstraction and insertion, and the small increment of the barrier height along with the attacking deviation from the linear direction (Ba-F-H) is the main cause of this competition. Low collision energy favors abstraction whereas high vibration excitation leads to insertion.
Key words:  Quasiclassical trajectory method, LEPS potential energy surface, Abstration reaction Insertion reaction
FundProject:国家自然科学基金资助项目.
Ba+HF(v,J)→BaF(v′,J′)+H反应的准经典轨线研究
张鑫, 解廷献, 赵美玉, 韩克利*
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
摘要:
首次构造了放热反应Ba+HF(v,J)→BaF(v′,J′)+H的LEPS势能面,并且进行了准经典轨线研究. 对于初始基态,和初始第一激发态的反应物HF,计算得到的BaF产物态分布与实验吻合得比较好. 对产物取向的研究表明,反应体系的质量组合是产物取向的决定因素.反应过程中,直接的提取反应和间接的插入反应是两种竞争的微观反应通道,这种竞争是由于在Ba原子进攻HF分子的时候,即使进攻方向偏离了HF共线的方向也不会引起能垒高度的明显增加.而且低的反应物平动能倾向于提取反应而高的HF振动激发会导致插入反应.
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DOI:10.1088/1674-0068/15/3/169-174
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