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Quantum Dynamics Study on D+OD+ Reaction: Competition between Exchange and Abstraction Channels
Wen-wu Xu,Pei-yu Zhang*,Guo-zhong He
Author NameAffiliationE-mail
Wen-wu Xu State key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian 116023, China  
Pei-yu Zhang* State key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian 116023, China pyzhang@dicp.ac.cn 
Guo-zhong He State key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian 116023, China  
Abstract:
Quantum dynamics for the D+OD+ reaction at the collision energy range of 0.0-1.0 eV was studied on an accurate ab initio potential energy surface. Both of the endothermic abstrac-tion (D+OD+→O++D2) and thermoneutral exchange (D+OD+→D+OD+) channels were investigated from the same set of time-dependent quantum wave packets method under cen-trifugal sudden approximation. The reaction probability dependence with collision energy, the integral cross sections, and the thermal rate constant of the both channels are calculated. It is found that there is a convex structure in the reaction path of the exchange reaction. The calculated time evolution of the wave packet distribution at J=0 clearly indicates that the convex structure significantly influences the dynamics of the exchange and abstraction channels of title reaction.
Key words:  Time-dependent quantum wave packet method, Potential energy surface, D+OD+ reaction
FundProject:
D+OD+反应的量子动力学研究:交换通道和抽取通道的竞争
许文武,张佩宇*,何国钟
摘要:
基于精确的势能面,研究D+OD+反应在0.0~1.0 eV碰撞能范围内的量子动力学. 用CS近似(centrifugal sudden approx-imation)的含时波包方法研究吸热的抽取反应通道(D+OD+→ O+D2+)和热中性的交换反应通道(D+OD+→D+OD+),计算两个通道的反应几率、总积分反应截面和热速率常数. 发现在交换反应的反应路径上存在一个凸起结构. 计算的总角动量J=0时的波包分布的含时演化清楚地表明凸状结构对两个通道的动力学有非常重要的影响.
关键词:  含时量子波包方法,势能面,D+OD+反应
DOI:10.1063/1674-0068/26/01/73-76
分类号: