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Theoretical study of stereodynamics for the reactions Cl+H-2/HD/D-2
Chen, MD; Han, KL; Lou, NQ
刊名JOURNAL OF CHEMICAL PHYSICS
2003-03-08
DOI10.1063/1.1545112
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
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
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.
语种英语
WOS记录号WOS:000181065800016
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被引频次:190[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/321008/138263
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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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.
APA Chen, MD,Han, KL,&Lou, NQ.(2003).Theoretical study of stereodynamics for the reactions Cl+H-2/HD/D-2.JOURNAL OF CHEMICAL PHYSICS,118(10),4463-4470.
MLA Chen, MD,et al."Theoretical study of stereodynamics for the reactions Cl+H-2/HD/D-2".JOURNAL OF CHEMICAL PHYSICS 118.10(2003):4463-4470.
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