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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.
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2013-05-14
DOI10.1063/1.4803695
Volume138Issue:18
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordFULL-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
AbstractThe 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.
Language英语
WOS IDWOS:000319290800028
Citation statistics
Cited Times:35[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/137570
Collection中国科学院大连化学物理研究所
Affiliation1.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
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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