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题名: A full-dimensional quantum dynamics study of the mode specificity in the H plus HOD abstraction reaction
作者: Fu, Bina1;  Zhang, Dong H.
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2015-02-14
DOI: 10.1063/1.4907918
卷: 142, 期:6
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: We employ the initial state-selected time-dependent wave packet approach to an atom-triatom reaction to study the H + HOD -> OH + HD/OD + H-2 reaction without the centrifugal sudden approximation, based on an accurate potential energy surface which was recently developed by neural network fitting to high level ab initio energy points. The total reaction probabilities and integral cross sections, which are the exact coupled-channel results, are calculated for the HOD reactant initially in the ground and several vibrationally excited states, including the bending excited state, OD stretching excited states, OH stretching excited states, and combined excitations of them. The reactivity enhancements from different initial states of HOD are presented, which feature strong bond-selective effects of the reaction dynamics. The current results for the product branching ratios, reactivity enhancements, and relative cross sections are largely improved over the previous calculations, in quantitatively good agreement with experiment. The thermal rate constant for the title reaction and the contributions from individual vibrational states of HOD are also obtained. (C) 2015 AIP Publishing LLC.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  BOND-SPECIFIC CHEMISTRY ;  BIMOLECULAR REACTION ;  SCATTERING CALCULATIONS ;  4-ATOM REACTIONS ;  HYDROGEN-ATOMS ;  CROSS-SECTIONS ;  CHEMICAL-REACTIONS ;  VIBRATIONAL-STATE ;  H+HOD REACTION
语种: 英语
WOS记录号: WOS:000349847000034
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146035
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,Zhang, Dong H.. A full-dimensional quantum dynamics study of the mode specificity in the H plus HOD abstraction reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2015,142(6).
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