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题名: Theoretical study of the stereodynamics of the reaction Cl+C3H8 -> C3H7+HCl
作者: Liu, YF;  Meng, HY;  Han, KL
关键词: quasiclassical trajectory ;  vector correlations ;  hydrogen abstraction propane
刊名: CHEMICAL PHYSICS
发表日期: 2005-03-14
DOI: 10.1016/j.chemphys.2004.09.017
卷: 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
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.
关键词[WOS]: PRODUCT ROTATIONAL POLARIZATION ;  INITIATED BIMOLECULAR REACTIONS ;  TRANSITION-STATE REGION ;  CHEMICAL-DYNAMICS ;  SATURATED-HYDROCARBONS ;  CHLORINE ATOMS ;  DISTRIBUTIONS ;  ALIGNMENT ;  LOCATION ;  PROPANE
语种: 英语
WOS记录号: WOS:000226934700016
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139849
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.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:
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.
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