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Full-dimensional quantum dynamics study of exchange processes for the D + H2O and D + HOD reactions
Fu, Bina; Zhang, Dong H.
刊名JOURNAL OF CHEMICAL PHYSICS
2012-05-21
DOI10.1063/1.4718386
136期:19
收录类别SCI
文章类型Article
类目[WOS]Physics, Atomic, Molecular & Chemical
研究领域[WOS]Physics
关键词[WOS]CENTRIFUGAL SUDDEN APPROXIMATION ; STATE REACTION PROBABILITIES ; POTENTIAL-ENERGY SURFACES ; INTEGRAL CROSS-SECTIONS ; DIATOM-DIATOM REACTIONS ; H-2+OH REACTION ; RATE CONSTANTS ; H+H2O ; ACCURACY
英文摘要The exchange processes of D + H2O and D + HOD reactions are studied using initial state-selected time-dependent wave packet approach in full dimension. The total reaction probabilities for different partial waves, together with the integral cross sections, are obtained both by the centrifugal sudden (CS) approximation and exact coupled-channel (CC) calculations, for the H2O(HOD) reactant initially in the ground rovibrational state. In the CC calculations, small resonance peaks in the reaction probabilities and quick diminishing of the resonance peaks with the increase of total angular momenta J do not lead to clear step-like features just above the threshold in the cross sections for the title reactions, which are different in other isotopically substituted reactions where the hydrogen atom was included as the reactant instead of the deuterium atom [B. Fu, Y. Zhou, and D. H. Zhang, Chem. Sci. 3, 270(2012); B. Fu and D. H. Zhang, J. Phys. Chem. A 116, 820 (2012)]. It is interesting that the shape resonance-induced features resulting from the reaction tunneling are significantly diminished accordingly in the reactions of the deuterium atom and H2O or HOD, owing to the weaker tunneling capability of the reagent deuterium atom in the title reactions than the reagent hydrogen atom in other reactions. In the CS calculations, the resonance peaks persist in many partial waves but cannot survive the partial-wave summations. The cross sections for the D' + H2O > D'OH + H and D' + HOD -> D'OD + H reactions are substantially larger than those for the D' + HOD -> HOD' + D reaction, indicating that the D'/H exchange reactions are much more favored than the D'/D exchange. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4718386]
语种英语
WOS记录号WOS:000304303500017
引用统计
被引频次:15[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/321008/142849
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Ctr Theoret & Computat Chem, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
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Fu, Bina,Zhang, Dong H.. Full-dimensional quantum dynamics study of exchange processes for the D + H2O and D + HOD reactions[J]. JOURNAL OF CHEMICAL PHYSICS,2012,136(19).
APA Fu, Bina,&Zhang, Dong H..(2012).Full-dimensional quantum dynamics study of exchange processes for the D + H2O and D + HOD reactions.JOURNAL OF CHEMICAL PHYSICS,136(19).
MLA Fu, Bina,et al."Full-dimensional quantum dynamics study of exchange processes for the D + H2O and D + HOD reactions".JOURNAL OF CHEMICAL PHYSICS 136.19(2012).
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