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题名: A quasiclassical trajectory study of the C2H6+Cl -> HCl+C2H5 reaction
作者: Xu, LJ;  Wang, XB;  Yan, JM;  Kong, F
关键词: quasiclassical trajectory calculation ;  peripheral dynamical reaction ;  complex reaction ;  direct reaction
刊名: ACTA PHYSICO-CHIMICA SINICA
发表日期: 1998-02-01
DOI: 10.3866/PKU.WHXB19980212
卷: 14, 期:2, 页:158-163
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: The reaction of C2H6(v=0, j) + Cl +C2H5 + HCl was studied with a 3-atom quasiclassical trajectory calculation. The results indicate that the HCl product is in its vibrationally ground state (v=0) and has little rotational excitation, but the scattering distribution is nearly isotropic, which is in agreement with the, experimental results. The reaction trajectories reveal that this reaction is a direct type, but is found to proceed via two distinct mechanism: for trajectories with a large impact parameter, a very short lived complex is formed with a rotationally cold HCl, and scattered into the forward direction; at smaller impact parameters, the reaction proceeds via a direct mechanism: the HCl is rotationally hotter than at larger impact parameter, and is scattered backward.
关键词[WOS]: CHEMICAL-REACTIONS ;  DYNAMICS
语种: 英语
WOS记录号: WOS:000074858400012
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138513
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.Acad Sinica, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China

Recommended Citation:
Xu, LJ,Wang, XB,Yan, JM,et al. A quasiclassical trajectory study of the C2H6+Cl -> HCl+C2H5 reaction[J]. ACTA PHYSICO-CHIMICA SINICA,1998,14(2):158-163.
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