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Theoretical study of the stereodynamics of the reaction Cl+C3H8 -> C3H7+HCl
Liu, YF; Meng, HY; Han, KL
KeywordQuasiclassical Trajectory Vector Correlations Hydrogen Abstraction Propane
Source PublicationCHEMICAL PHYSICS
2005-03-14
DOI10.1016/j.chemphys.2004.09.017
Volume309Issue:2-3Pages:223-230
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordPRODUCT ROTATIONAL POLARIZATION ; INITIATED BIMOLECULAR REACTIONS ; TRANSITION-STATE REGION ; CHEMICAL-DYNAMICS ; SATURATED-HYDROCARBONS ; CHLORINE ATOMS ; DISTRIBUTIONS ; ALIGNMENT ; LOCATION ; PROPANE
AbstractThe product rotational polarization of the reaction Cl + C3H8 --> C3H7 + HCl is calculated via the quasiclassical trajectory method based on extended London-Eyring-Polanyi-Sato potential energy surface (PES) at collision energies of 6.0, 7.4, and 8.0 kcal/mol. Compared the dynamics of Cl substituting the primary and secondary hydrogen of C3H8, four polarization dependent generalized differential cross-sections (2pi/sigma)(dsigma(00)/domega(t)), (2pi/sigma)(dsigma(20)/domega(t)), (2pi/sigma)(dsigma(22+)/domega(t)) and (2pi/sigma)(dsigma(21-)/domega(t)) have been presented in the center of mass frame, respectively. The distribution of dihedral angle p(phi(r)), the distribution of angle between k and j', p(theta(r)), and the angular distribution of product rotational vectors in the form of polar plots in theta(r) and phi(r) are calculated as well. The different character of the abstraction of primary vs. secondary hydrogen atoms from C3H8 may be ascribed to that the different PESs and substituent site. The calculated results are in agreement with the experimental data. (C) 2004 Elsevier B.V. All rights reserved.
Language英语
WOS IDWOS:000226934700016
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/139849
Collection中国科学院大连化学物理研究所
Affiliation1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Dalian Univ Technol, State Key Lab Fine Chem, Dalian 116024, Peoples R China
3.Henan Normal Univ, Dept Phys, Xinxiang 453002, Peoples R China
Recommended Citation
GB/T 7714
Liu, YF,Meng, HY,Han, KL. Theoretical study of the stereodynamics of the reaction Cl+C3H8 -> C3H7+HCl[J]. CHEMICAL PHYSICS,2005,309(2-3):223-230.
APA Liu, YF,Meng, HY,&Han, KL.(2005).Theoretical study of the stereodynamics of the reaction Cl+C3H8 -> C3H7+HCl.CHEMICAL PHYSICS,309(2-3),223-230.
MLA Liu, YF,et al."Theoretical study of the stereodynamics of the reaction Cl+C3H8 -> C3H7+HCl".CHEMICAL PHYSICS 309.2-3(2005):223-230.
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