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Stereodynamics of the reactions: F+H-2/HD/HT -> FH plus H/D/T
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
2015-05-01
DOI10.1088/1674-1056/24/5/053401
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
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
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.
语种英语
WOS记录号WOS:000356528600031
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/146316
专题中国科学院大连化学物理研究所
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
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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).
APA Chi Xiao-Lin,Zhao Jin-Feng,Zhang Yong-Jia,Ma Feng-Cai,&Li Yong-Qing.(2015).Stereodynamics of the reactions: F+H-2/HD/HT -> FH plus H/D/T.CHINESE PHYSICS B,24(5).
MLA Chi Xiao-Lin,et al."Stereodynamics of the reactions: F+H-2/HD/HT -> FH plus H/D/T".CHINESE PHYSICS B 24.5(2015).
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