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题名: Quasiclassical trajectory simulation of the chemical reaction Ba+HF (nu,J)-> BaF( nu ',J ')+H
作者: Zhang, X;  Xie, TX;  Zhao, MY;  Han, KL
关键词: quasiclassical trajectory method ;  LEPS potential energy surface ;  abstraction reaction ;  insertion reaction
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2002-06-01
卷: 15, 期:3, 页:169-174
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: Ba + HF reaction is an interesting example whether for the experiment or theoretical research. But no potential energy surface for this reaction emerges for a long time because of the difficulty of the exact ab initio caused by the large mass number of the Ba atom. The first quasiclassical trajectory calculation for the exothermic reaction Ba + HF (v, J) --> BaF ( v', J') + H is carried out based on a constructed extended-LEPS PES. The calculated BaF product state distributions agree closely with experiment for both Ba + HF (v = 0) and Ba + HF (v = 1). The reaction mechanism is described as following two pathways, abstraction and insertion, and the small increment of the barrier height along with the attacking deviation from the linear direction ( Ba - F - H) is the main cause of this competition. Low collision energy favors abstraction whereas high vibration excitation leads to insertion.
关键词[WOS]: LASER-INDUCED FLUORESCENCE ;  REAGENT TRANSLATION ;  SR ;  DYNAMICS ;  CA ;  BA
语种: 英语
WOS记录号: WOS:000179285600003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139223
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

Recommended Citation:
Zhang, X,Xie, TX,Zhao, MY,et al. Quasiclassical trajectory simulation of the chemical reaction Ba+HF (nu,J)-> BaF( nu ',J ')+H[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2002,15(3):169-174.
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