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A quasiclassical trajectory study of the C2H6+Cl -> HCl+C2H5 reaction
Xu, LJ; Wang, XB; Yan, JM; Kong, F
KeywordQuasiclassical Trajectory Calculation Peripheral Dynamical Reaction Complex Reaction Direct Reaction
Source PublicationACTA PHYSICO-CHIMICA SINICA
1998-02-01
DOI10.3866/PKU.WHXB19980212
Volume14Issue:2Pages:158-163
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordCHEMICAL-REACTIONS ; DYNAMICS
AbstractThe 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.
Language英语
WOS IDWOS:000074858400012
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/138513
Collection中国科学院大连化学物理研究所
AffiliationAcad Sinica, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
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.
APA Xu, LJ,Wang, XB,Yan, JM,&Kong, F.(1998).A quasiclassical trajectory study of the C2H6+Cl -> HCl+C2H5 reaction.ACTA PHYSICO-CHIMICA SINICA,14(2),158-163.
MLA Xu, LJ,et al."A quasiclassical trajectory study of the C2H6+Cl -> HCl+C2H5 reaction".ACTA PHYSICO-CHIMICA SINICA 14.2(1998):158-163.
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