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题名: Nonadiabatic effects in the H+D-2 reaction
作者: Lu, Rui-Feng;  Chu, Tian-Shu;  Zhang, Yan;  Han, Ke-Li;  Varandas, Antonio J. C.;  Zhang, John Z. H.
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2006-10-07
DOI: 10.1063/1.2202826
卷: 125, 期:13
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 state-to-state dynamics of the H+D-2 reaction is studied by the reactant-product decoupling method using the double many-body expansion potential energy surface. Two approaches are compared: one uses only the lowest adiabatic sheet while the other employs both coupled diabatic sheets. Rotational distributions for the reaction H+D-2 (upsilon=0,j=0)-> HD(upsilon'=3,j')+D are obtained at eight different collision energies between 1.49 and 1.85 eV; no significant difference are found between the two approaches. Initial state-selected total reaction probabilities and integral cross sections are also given for energies ranging from 0.25 up to 2.0 eV with extremely small differences being observed between the two sets of results, thus showing that the nonadiabatic effects in the title reaction are negligible at least for small energies below 2.0 eV. (c) 2006 American Institute of Physics.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  HYDROGEN-EXCHANGE REACTION ;  DIFFERENTIAL CROSS-SECTIONS ;  SIMPLEST CHEMICAL-REACTION ;  PRODUCT DECOUPLING METHOD ;  MANY-BODY EXPANSION ;  EV COLLISION ENERGY ;  WAVE-PACKET ;  QUANTUM DYNAMICS ;  H+H-2 REACTION
语种: 英语
WOS记录号: WOS:000241056600017
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140238
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.Univ Coimbra, Dept Quim, P-3004535 Coimbra, Portugal
3.NYU, Dept Chem, New York, NY 10003 USA

Recommended Citation:
Lu, Rui-Feng,Chu, Tian-Shu,Zhang, Yan,et al. Nonadiabatic effects in the H+D-2 reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2006,125(13).
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