Direct dynamics study of the hydrogen abstraction reaction of CF3CH2Cl+Cl -> CF3CHCl+HCl
文献类型：期刊论文
| 作者 | Zhao, Yuan1; He, Hongqing2 ; Zhang, Jinglai1; Wang, Li1
|
| 刊名 | INTERNATIONAL JOURNAL OF CHEMICAL KINETICS
 |
| 出版日期 | 2012-10-01 |
| 卷号 | 44期号:10页码:661-667 |
| 英文摘要 | The hydrogen abstraction reaction of Cl atoms with CF3CH2Cl (HCFC-133a) is investigated by using density function theory and ab initio approach, and the rate constants are calculated by using the dual-level direct dynamics method. Optimized geometries and frequencies of reactants, transition state, and products are computed at the B3LYP/6-311+G(2d,2p) level. To refine the energetic information along the minimum energy path, single-point energy calculations are carried out at the G3(MP2) level of theory. The interpolated single-point energy method is employed to correct the energy profiles for the title reaction. The rate constants are evaluated by using the canonical variational transition state theory with a small-curvature tunneling correction over a wide range of temperature, 2002000 K. The variational effect for the reaction is moderate at low temperatures and very small at high temperatures. However, the tunneling correction has an important contribution in the lower temperature range. The agreement between calculated rate constants and available experimental values is good at lower temperatures but diverges significantly at higher temperatures. (C) 2012 Wiley Periodicals, Inc. Int J Chem Kinet 44: 661667, 2012 |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | TRANSITION-STATE THEORY ; RATE CONSTANTS ; PRODUCT RADICALS ; CHLORINE ATOMS ; DENSITY ; OH |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000307959900002 |
| 公开日期 | 2015-07-14 |
| 版本 | 出版稿 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/1557]  |
| 专题 | 武汉物理与数学研究所_理论与交叉研究部 |
| 作者单位 | 1.Henan Univ, Inst Environm & Analyt Sci, Coll Chem & Chem Engn, Kaifeng 475004, Henan, Peoples R China 2.Chinese Acad Sci, Wuhan Ctr Magnet Resonance, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhao, Yuan,He, Hongqing,Zhang, Jinglai,et al. Direct dynamics study of the hydrogen abstraction reaction of CF3CH2Cl+Cl -> CF3CHCl+HCl[J]. INTERNATIONAL JOURNAL OF CHEMICAL KINETICS,2012,44(10):661-667. |
| APA | Zhao, Yuan,He, Hongqing,Zhang, Jinglai,&Wang, Li.(2012).Direct dynamics study of the hydrogen abstraction reaction of CF3CH2Cl+Cl -> CF3CHCl+HCl.INTERNATIONAL JOURNAL OF CHEMICAL KINETICS,44(10),661-667. |
| MLA | Zhao, Yuan,et al."Direct dynamics study of the hydrogen abstraction reaction of CF3CH2Cl+Cl -> CF3CHCl+HCl".INTERNATIONAL JOURNAL OF CHEMICAL KINETICS 44.10(2012):661-667. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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