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题名: Ab initio study of radical-molecule reaction: F+CH2CHCH3
作者: Ling Wang;  Xiu-yan Wang;  Xue-ming Yang
关键词: F ;  propene ;  complex-formation mechanism ;  abstraction mechanism ;  barrier height
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2006-10-27
DOI: 10.1360/cjcp2006.19(5).386.5
卷: 19, 期:5, 页:386-390
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: The radical-molecule reaction F+propene (CH2CHCH3) was studied in detail by using the Becke's three parameter Lee-Yang-Parr-B3LYP/6-311G(d,p) and coupled cluster with single, double, and triple excitations-CCSD(T)/6-311+G(2d,2p). It is shown that F+propene reaction mainly occurs through complex-formation mechanism: F attacks the double bond of propene leading to the formation of complex 1 and complex 2. As the two radical complexes are metastable, they can quickly dissociate to H+C3H5F, CH3+C2H3F and HF+C3H5. Based on the ab initio calculations, the CH3+C2H3F is the main channel, and the H elimination and HF forming channels also provide some contribution to products. The calculated values are in good agreement with the recently reported experimental results.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  NONEQUILIBRIUM PLASMA ;  GASEOUS DIELECTRICS ;  CHEMICAL-PROCESSES ;  KINETIC-ANALYSIS ;  DYNAMICS ;  DENSITY ;  MICROELECTRONICS ;  DECOMPOSITION ;  MODEL
语种: 英语
WOS记录号: WOS:000242001700003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140381
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:
Ling Wang,Xiu-yan Wang,Xue-ming Yang. Ab initio study of radical-molecule reaction: F+CH2CHCH3[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2006,19(5):386-390.
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