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

	Quantum Dynamics Study on D+OD+ Reaction: Competition between Exchange and Abstraction Channels
	Xu, Wen-wu; Zhang, Pei-yu; He, Guo-zhong
刊名	chinese journal of chemical physics
	2013-02-27
卷号	26 期号:1 页码:73-76
关键词	Time-dependent quantum wave packet method Potential energy surface D+OD+ reaction
ISSN号	1674-0068
通讯作者	张佩宇
产权排序	待补充
合作状况	英
英文摘要	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++d-2) and thermoneutral exchange (d+od+-->d+od+) channels were investigated from the same set of time-dependent quantum wave packets method under centrifugal 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.
学科主题	物理化学
WOS标题词	science & technology ; physical sciences
类目[WOS]	physics, atomic, molecular & chemical
研究领域[WOS]	physics
关键词[WOS]	ion-molecule reaction ; potential-energy surface ; isotopic variants d2 ; wave-packet ; trajectory calculations ; hd ; system ; range
收录类别	SCI
资助信息	1，1
原文出处	76
语种	英语
WOS记录号	WOS:000316093500012
公开日期	2014-09-11
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/119518]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Xu, Wen-wu,Zhang, Pei-yu,He, Guo-zhong. Quantum Dynamics Study on D+OD+ Reaction: Competition between Exchange and Abstraction Channels[J]. chinese journal of chemical physics,2013,26(1):73-76.
APA	Xu, Wen-wu,Zhang, Pei-yu,&He, Guo-zhong.(2013).Quantum Dynamics Study on D+OD+ Reaction: Competition between Exchange and Abstraction Channels.chinese journal of chemical physics,26(1),73-76.
MLA	Xu, Wen-wu,et al."Quantum Dynamics Study on D+OD+ Reaction: Competition between Exchange and Abstraction Channels".chinese journal of chemical physics 26.1(2013):73-76.