期刊文献+

Quantum Dynamics Study on D+OD+ Reaction: Competition between Exchange and Abstraction Channels

D+OD+反应的量子动力学研究:交换通道和抽取通道的竞争
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摘要 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 abstraction (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.
出处 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2013年第1期73-76,I0004,共5页 化学物理学报(英文)
关键词 Time-dependent quantum wave packet method Potential energy surface D+OD+ reaction 含时量子波包方法,势能面,D+OD+反应
分类号 O [理学]
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