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题名: Mode specificity in the H + H2O -> H-2 + OH reaction: A full-dimensional quantum dynamics study
作者: Fu, Bina1;  Zhang, Dong H.
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2013-05-14
DOI: 10.1063/1.4803695
卷: 138, 期:18
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: The initial state-selected time-dependent wave packet approach to an atom-triatom reaction is employed to study the H + H2O -> H-2 + OH reaction without the centrifugal sudden approximation. The total reaction probabilities and integral cross sections, which are the exact coupled-channel results, are calculated for the H2O reactant initially in the ground and several vibrationally excited states, including bending excited states, first and second stretching excited states, and simultaneous excitations of both bending and stretching modes. The reactivity enhancements from different initial states of the H2O reagent are presented and discussed in detail. The thermal rate constant for the title reaction and the contributions to this coefficient from individual vibrational states of H2O are also obtained and compared with the previous theoretical and experimental data. (C) 2013 AIP Publishing LLC.
关键词[WOS]: FULL-DIMENSIONAL QUANTUM ;  CENTRIFUGAL SUDDEN APPROXIMATION ;  BOND-SPECIFIC CHEMISTRY ;  STATE REACTION PROBABILITIES ;  POTENTIAL-ENERGY SURFACES ;  INTEGRAL CROSS-SECTIONS ;  DIATOM-DIATOM REACTIONS ;  BIMOLECULAR REACTION ;  REACTION DYNAMICS ;  4-ATOM REACTIONS
语种: 英语
WOS记录号: WOS:000319290800028
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137619
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.. Mode specificity in the H + H2O -> H-2 + OH reaction: A full-dimensional quantum dynamics study[J]. JOURNAL OF CHEMICAL PHYSICS,2013,138(18).
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