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题名: Potential energy surface and product branching ratios for the reaction of F(P-2) with the methyl radical: An ab initio/RRKM study
作者: Wang, L;  Kislov, VV;  Mebel, AM;  Yang, XM;  Wang, XY
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2005-04-23
DOI: 10.1016/j.cplett.2005.02.081
卷: 406, 期:1-3, 页:60-74
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: High-level ab initio calculations of the potential energy surface for the F((2)p) + CH3(X(2)A(2)") reaction show that the CH3F intermediate can be formed without a barrier and then dissociate via four product channels, including F + CH3, HF + CH2((1)A(1)), H-2 + CHF, and H + CH2F. RRKM and transition state theories have been applied to compute rate constants and branching ratios of the F + CH3/CH2 + HF/CHF + H-2/CH2F + H products at various collision energies and temperatures. H + CH2F are predicted to be the major reaction products (except at low temperatures) followed by H2 + CHF. The H abstraction mechanism leading to HF + CH2(B-3(1)) over a low, 1.4 kcal/mol, barrier is also important at high collision energies and temperatures. (c) 2005 Elsevier B.V. All rights reserved.
关键词[WOS]: CONFIGURATION-INTERACTION ;  NONEQUILIBRIUM PLASMA ;  GASEOUS DIELECTRICS ;  CHEMICAL-PROCESSES ;  KINETIC-ANALYSIS ;  DENSITY ;  FLUORIDE ;  MICROELECTRONICS ;  DECOMPOSITION ;  GEOMETRIES
语种: 英语
WOS记录号: WOS:000228612200011
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139761
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.Florida Int Univ, Dept Chem & Biochem, Miami, FL 33199 USA
2.Acad Sinica, Inst Atom & Mol Sci, Taipei 10764, Taiwan
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Wang, L,Kislov, VV,Mebel, AM,et al. Potential energy surface and product branching ratios for the reaction of F(P-2) with the methyl radical: An ab initio/RRKM study[J]. CHEMICAL PHYSICS LETTERS,2005,406(1-3):60-74.
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