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Time-dependent Quantum Wave Packet Study of F+HCl and F+DCl Reactions
Zhi-gang Sun1,2, Soo Y. Lee3, Dong-hui Zhang*1
1.State Key Laboratory of Molecular Reaction Dynamics & Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian 116023, China;2.Division of Chemistry & Biological Chemistry, School of Physi;3.Division of Chemistry & Biological Chemistry, School of Physical & Mathematical Sciences, Nanyang Technological University, Singapore 637616
Abstract:
The F+HCl and F+DCl reactions are studied by the time-dependent quantum wave packet method, using the most recent potential energy surface reported by Deskevich et al.. Total reaction probabilities for a number of initial ro-vibrational states of HCl and DCl diatomic moiety are presented in the case of total angular momentum J=0. It is found that for both reactions the initial rotational excitation of the diatomic moiety enhances greatly the reaction probabilities but this e?ect is more signiˉcant for F+HCl system. This is mainly due to larger rotational constant of the HCl reagent. The initial vibrational excitation of the diatomic moiety has little e?ect on the reactivity for both systems except shifting down the collision energy threshold. The results indicate that the reaction coordinates for these two systems are e?ectively along rotational freedom degree. More quantum phenomena, such as tunneling and resonance, are observed in F+HCl reaction than F+DCl reaction, and for the initial states studied, the reactivity of the later is lower. Di?erent skewing angles of these two systems account for these isotopic di?erences.
Key words:  Time-dependent wave packet, Reactive scattering, F+HCl
FundProject:
F+HCl/DCl反应散射的量子含时波包
孙志刚,Soo Y. Lee,张东辉*
1.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,理论与计算化学研究中心,大连116023;2.南洋理工大学数理学院化学与生物化学部,新加坡637616
摘要:
在Deskevich等人最近构建的势能面上,利用量子含时波包方法,研究了F+HCl/DCl的反应散射动力学.在总角动量J=0的情况下,得出了这两个反应具有不同初始振转态条件下的总反应几率.计算结果表明,对于这两个反应,反应物的转动激发态可以明显的提高反应几率,对于F+HCl反应这种提高尤其明显.而振动激发只是对降低碰撞能反应阈值有帮助,对总的反应几率几乎没有任何影响.另外,这两个反应的进行途径有明显的转动自由度部分.在含有较轻的氢原子的F+HCl反应中,总反应几率中所呈现的量子共振和隧穿效应较之F+DCl
关键词:  含时波包,反应散射,F+HCl,同位素
DOI:10.1088/1674-0068/20/04/365-371
分类号: