Potential energy surface and product branching ratios for the reaction of F(P-2) with the methyl radical: An ab initio/RRKM study
文献类型：期刊论文
| 作者 | Wang, L; Kislov, VV; Mebel, AM; Yang, XM; Wang, XY |
| 刊名 | chemical physics letters
 |
| 出版日期 | 2005-04-23 |
| 卷号 | 406期号:1-3页码:60-74 |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000228612200011 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139761]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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