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Quasiclassical trajectory simulation of the chemical reaction Ba+HF (nu,J)-> BaF( nu ',J ')+H
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
2002-06-01
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
关键词[WOS]LASER-INDUCED FLUORESCENCE ; REAGENT TRANSLATION ; SR ; DYNAMICS ; CA ; BA
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.
语种英语
WOS记录号WOS:000179285600003
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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/321008/139223
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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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.
APA Zhang, X,Xie, TX,Zhao, MY,&Han, KL.(2002).Quasiclassical trajectory simulation of the chemical reaction Ba+HF (nu,J)-> BaF( nu ',J ')+H.CHINESE JOURNAL OF CHEMICAL PHYSICS,15(3),169-174.
MLA Zhang, X,et al."Quasiclassical trajectory simulation of the chemical reaction Ba+HF (nu,J)-> BaF( nu ',J ')+H".CHINESE JOURNAL OF CHEMICAL PHYSICS 15.3(2002):169-174.
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