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Potential energy surface and product branching ratios for the reaction of F(P-2) with the methyl radical: An ab initio/RRKM study
Wang, L; Kislov, VV; Mebel, AM; Yang, XM; Wang, XY
刊名CHEMICAL PHYSICS LETTERS
2005-04-23
DOI10.1016/j.cplett.2005.02.081
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
关键词[WOS]CONFIGURATION-INTERACTION ; NONEQUILIBRIUM PLASMA ; GASEOUS DIELECTRICS ; CHEMICAL-PROCESSES ; KINETIC-ANALYSIS ; DENSITY ; FLUORIDE ; MICROELECTRONICS ; DECOMPOSITION ; GEOMETRIES
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.
语种英语
WOS记录号WOS:000228612200011
引用统计
被引频次:9[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139761
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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.
APA Wang, L,Kislov, VV,Mebel, AM,Yang, XM,&Wang, XY.(2005).Potential energy surface and product branching ratios for the reaction of F(P-2) with the methyl radical: An ab initio/RRKM study.CHEMICAL PHYSICS LETTERS,406(1-3),60-74.
MLA Wang, L,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".CHEMICAL PHYSICS LETTERS 406.1-3(2005):60-74.
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