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题名: Stereodynamics of the reactions: F+H-2/HD/HT -> FH plus H/D/T
作者: Chi Xiao-Lin1;  Zhao Jin-Feng1, 2;  Zhang Yong-Jia1;  Ma Feng-Cai1;  Li Yong-Qing1, 2
关键词: quasi-calssical trajectory ;  stereodynamics ;  potential energy surface ;  isotope effect
刊名: CHINESE PHYSICS B
发表日期: 2015-05-01
DOI: 10.1088/1674-1056/24/5/053401
卷: 24, 期:5
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Multidisciplinary
研究领域[WOS]: Physics
英文摘要: Among many kinds of ways to study the properties of atom and molecule collision, the quasi-classical trajectory (QCT) method is an effective one to investigate the molecular reaction dynamics. QCT calculations have been carried out to investigate the stereodynamics of the reactions F+H-2/HD/HT -> FH+H/D/T, which proceed on the lowest-lying electronic states of the FH2 system based on the potential energy surface (PES) of the 1(2)A' FH2 ground state. Although the QCT method cannot describe all quantum effects in the process of the reaction, it has unique advantages when facing a three-atoms system or complicated polyatomic systems. Differential cross sections (DCSs) and three angle distribution functions P(theta(r)), P(phi(r)), P(theta(r), phi(r)) on the PES at the collision of 2.74 kcal/mol have been investigated. The isotope effect becomes more obvious with the reagent molecule H-2 turning into HD and HT. P(theta(r), phi(r)), as the joint probability density function of both polar angles theta(r) and phi(r), can reflect the properties of three-dimensional dynamic more intuitively.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  CLASSICAL TRAJECTORY CALCULATIONS ;  PRODUCT ROTATIONAL POLARIZATION ;  DIFFERENTIAL CROSS-SECTIONS ;  MOLECULAR-BEAM ;  TRANSITION-STATE ;  F+H2 REACTION ;  SCATTERING ;  DEPENDENCE ;  DYNAMICS
语种: 英语
WOS记录号: WOS:000356528600031
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146316
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.Liaoning Univ, Dept Phys, Shenyang 110036, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Chi Xiao-Lin,Zhao Jin-Feng,Zhang Yong-Jia,et al. Stereodynamics of the reactions: F+H-2/HD/HT -> FH plus H/D/T[J]. CHINESE PHYSICS B,2015,24(5).
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