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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
KeywordQuasi-calssical Trajectory Stereodynamics Potential Energy Surface Isotope Effect
Source PublicationCHINESE PHYSICS B
2015-05-01
DOI10.1088/1674-1056/24/5/053401
Volume24Issue:5
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Multidisciplinary
WOS Research AreaPhysics
WOS KeywordPOTENTIAL-ENERGY SURFACE ; CLASSICAL TRAJECTORY CALCULATIONS ; PRODUCT ROTATIONAL POLARIZATION ; DIFFERENTIAL CROSS-SECTIONS ; MOLECULAR-BEAM ; TRANSITION-STATE ; F+H2 REACTION ; SCATTERING ; DEPENDENCE ; DYNAMICS
AbstractAmong 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.
Language英语
WOS IDWOS:000356528600031
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/146316
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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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