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题名: Theoretical study of stereodynamics for the reactions Cl+H-2/HD/D-2
作者: Chen, MD;  Han, KL;  Lou, NQ
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2003-03-08
DOI: 10.1063/1.1545112
卷: 118, 期:10, 页:4463-4470
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: Studies on the dynamical stereochemistry of the Cl+H-2 reaction and its isotopic variants, especially the isotope effect on the product polarization, have been performed at a collision energy of 6.0 kcal/mol on two potential energy surfaces, i.e., G3 surface [T. C. Allison , J. Phys. Chem. 100, 13575 (1996)] and BW2 surface [W. Bian and H.-J. Werner, J. Chem. Phys. 112, 220 (2000)]. Quantum mechanical and quasiclassical trajectories calculations of the polarization-dependent differential cross sections for the Cl+H-2 reaction have been carried out on the BW2 potential energy surface, and the results indicate that the quasiclassical approximation in general does as good as exact quantum mechanics. Calculations also show that the rotational alignment of the HCl product obtained on the BW2 surface for Cl+H-2 reaction is stronger than that calculated on the G3 surface, which implies that the effect of van der Waals force on product polarization is quite weak. The distributions of P(theta(r)) and P(phi(r)) derived from the Cl+H-2 and its isotopic reactions indicate that the isotope effect on the product polarization calculated on the G3 potential energy surface is distinct, whereas the isotope effect on the product polarization computed on the BW2 surface is indistinct. (C) 2003 American Institute of Physics.
关键词[WOS]: PRODUCT ROTATIONAL POLARIZATION ;  POTENTIAL-ENERGY SURFACES ;  INITIATED BIMOLECULAR REACTIONS ;  VIBRATIONALLY EXCITED METHANE ;  DIFFERENTIAL CROSS-SECTIONS ;  ANGULAR-MOMENTUM ALIGNMENT ;  DEPENDENT QUANTUM DYNAMICS ;  CHLORINE ATOM REACTION ;  SPIN-ORBIT REACTIVITY ;  RATE COEFFICIENTS
语种: 英语
WOS记录号: WOS:000181065800016
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138263
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

Recommended Citation:
Chen, MD,Han, KL,Lou, NQ. Theoretical study of stereodynamics for the reactions Cl+H-2/HD/D-2[J]. JOURNAL OF CHEMICAL PHYSICS,2003,118(10):4463-4470.
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