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Mode specificity in the H + H2O -> H-2 + OH reaction: A full-dimensional quantum dynamics study
Fu, Bina1; Zhang, Dong H.
刊名JOURNAL OF CHEMICAL PHYSICS
2013-05-14
DOI10.1063/1.4803695
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
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
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.
语种英语
WOS记录号WOS:000319290800028
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被引频次:32[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/137619
专题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
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GB/T 7714
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).
APA Fu, Bina,&Zhang, Dong H..(2013).Mode specificity in the H + H2O -> H-2 + OH reaction: A full-dimensional quantum dynamics study.JOURNAL OF CHEMICAL PHYSICS,138(18).
MLA Fu, Bina,et al."Mode specificity in the H + H2O -> H-2 + OH reaction: A full-dimensional quantum dynamics study".JOURNAL OF CHEMICAL PHYSICS 138.18(2013).
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