Quasiclassical trajectory simulation of the chemical reaction Ba+HF (nu,J)-> BaF( nu ',J ')+H

	Quasiclassical trajectory simulation of the chemical reaction Ba+HF (nu,J)-> BaF( nu ',J ')+H
	Zhang, X; Xie, TX; Zhao, MY; Han, KL
刊名	chinese journal of chemical physics
	2002-06-01
卷号	15 期号:3 页码:169-174
关键词	quasiclassical trajectory method LEPS potential energy surface abstraction reaction insertion reaction
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.
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000179285600003
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/139223]
专题	大连化学物理研究所_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
推荐引用方式 GB/T 7714	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.