Shape resonance in the H+D2O -> D+HOD reaction: a full-dimensional quantum dynamics study

	Shape resonance in the H+D2O -> D+HOD reaction: a full-dimensional quantum dynamics study
	Fu, Bina ; Zhou, Yong ; Zhang, Dong H.1
刊名	chemical science
	2012
卷号	3 期号:1 页码:270-274
通讯作者	张东辉
产权排序	1,1
英文摘要	we present exact coupled-channel (cc) results of full-dimensional quantum mechanical calculations for the h + d2o --> d + hod exchange reaction which provide the first evidence for a shape resonance in this reaction, employing the initial state-selected time-dependent wave packet method with both od bonds in the d2o reactant treated as reactive bonds. due to the shallow c-3v minimum along the reaction path, the signature of shape resonance is manifested as the existence of a distinct step-like feature in the cc integral cross sections of the exchange reaction just above the threshold. our study also shows that the current cc integral cross sections are in very good agreement with the experimental results, and a bit larger than those calculated in the previous quantum dynamics study, where the one reactive bond and centrifugal sudden (cs) approximations were invoked, revealing that the one reactive bond approximation overestimated, while the cs approximation underestimated the integral cross sections.
学科主题	物理化学
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, multidisciplinary
研究领域[WOS]	chemistry
关键词[WOS]	centrifugal sudden approximation ; potential-energy surfaces ; state reaction probabilities ; differential cross-sections ; diatom-diatom reactions ; chemical-reaction ; h-2+oh reaction ; molecular-beam ; rate constants ; f+h-2 reaction
收录类别	SCI
语种	英语
WOS记录号	WOS:000297473200035
公开日期	2013-10-11
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/117895]
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	1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Fu, Bina,Zhou, Yong,Zhang, Dong H.. Shape resonance in the H+D2O -> D+HOD reaction: a full-dimensional quantum dynamics study[J]. chemical science,2012,3(1):270-274.
APA	Fu, Bina,Zhou, Yong,&Zhang, Dong H..(2012).Shape resonance in the H+D2O -> D+HOD reaction: a full-dimensional quantum dynamics study.chemical science,3(1),270-274.
MLA	Fu, Bina,et al."Shape resonance in the H+D2O -> D+HOD reaction: a full-dimensional quantum dynamics study".chemical science 3.1(2012):270-274.