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学科主题: 物理化学
题名: Shape resonance in the H+D2O -> D+HOD reaction: a full-dimensional quantum dynamics study
作者: Fu, Bina;  Zhou, Yong;  Zhang, Dong H.1
通讯作者: 张东辉
刊名: CHEMICAL SCIENCE
发表日期: 2012
DOI: 10.1039/c1sc00684c
卷: 3, 期:1, 页:270-274
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1102
产权排名: 1,1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
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.
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
语种: 英语
WOS记录号: WOS:000297473200035
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/117895
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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