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题名: Ab initio study of reaction mechanism of C-2+H2S
作者: Wang, JH;  Han, KL;  He, GZ;  Li, ZJ
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2003-01-14
卷: 368, 期:1-2, 页:139-146
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 reaction mechanism Of C-2 + H2S has been investigated using ab initio method. On the basis of calculations using CCSD(T) in conjunction with 6-311++G(d, pd) basis set with the geometry optimized at MP2/6-311++G** level, the H-abstraction reaction on the triplet energy potential surface is an exothermic process with formation of a precomplex as an intermediate, which further dissociate to yield HS((2)Sigma(+)) + CCH((2)Sigma(+)) with an energy barrier of 4.9 kcal mol(-1). The addition of H2S((1)A(1)) to C-2((1)Sigma(g)(+)) on leads to a bound intermediate H2SCC((1)A') (3,3-dihydrodicarbonsulfide), which can further isomerize into HSCCH((1)A) (thiohydroxyacetylene) in a one-step hydrogen migration process. (C) 2002 Elsevier Science B.V. All rights reserved.
关键词[WOS]: CHEMISTRY ;  CCS
语种: 英语
WOS记录号: WOS:000180319900022
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138350
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.Univ Illinois, Dept Atmospher Sci, Urbana, IL 61801 USA

Recommended Citation:
Wang, JH,Han, KL,He, GZ,et al. Ab initio study of reaction mechanism of C-2+H2S[J]. CHEMICAL PHYSICS LETTERS,2003,368(1-2):139-146.
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