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Theoretical study of the stereodynamics of the reaction Cl+C3H8 -> C3H7+HCl
Liu, YF; Meng, HY; Han, KL
关键词Quasiclassical Trajectory Vector Correlations Hydrogen Abstraction Propane
刊名CHEMICAL PHYSICS
2005-03-14
DOI10.1016/j.chemphys.2004.09.017
309期:2-3页:223-230
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Physics
关键词[WOS]PRODUCT ROTATIONAL POLARIZATION ; INITIATED BIMOLECULAR REACTIONS ; TRANSITION-STATE REGION ; CHEMICAL-DYNAMICS ; SATURATED-HYDROCARBONS ; CHLORINE ATOMS ; DISTRIBUTIONS ; ALIGNMENT ; LOCATION ; PROPANE
英文摘要The 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.
语种英语
WOS记录号WOS:000226934700016
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被引频次:3[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139849
专题中国科学院大连化学物理研究所
作者单位1.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
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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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