A theoretical study on the mechanism and dynamics of reactions (CF3)(2)CHOCH2F/(CF3)(2)CHOCHF2 with OH radical
文献类型：期刊论文
| 作者 | Wang, Chunzhang1; Wen, Jinmiao1; He, Hongqing2 ; Wang, Li1
|
| 刊名 | MOLECULAR PHYSICS
 |
| 出版日期 | 2014-11-17 |
| 卷号 | 112期号:22页码:2987-2996 |
| 关键词 | direct dynamics method density functional theory rate constants |
| 英文摘要 | The information related with the mechanism of reactions (CF3)(2)CHOCH2F + OH (R1) and (CF3)(2)CHOCHF2 + OH (R2) was explored theoretically at the BMC-CCSD//BMK/6-311 + G(d,p) level. Based on the optimised structures, energies, and other information, the rate constants were evaluated by the canonical variational transition-state theory with small curvature tunneling contributions in a temperature range of 220-2000K. For each reaction, there are both hydrogen-abstraction and displacement channels. In addition, more than one hydrogen atom can be abstracted. The relationship between hydrogen abstraction and displacement, between different hydrogen-abstraction channels, and between reactions R1 and R2 are elucidated. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Physics, Atomic, Molecular & Chemical |
| 研究领域[WOS] | Physics |
| 关键词[WOS] | TRANSITION-STATE THEORY ; SEVOFLURANE ; KINETICS ; ANESTHETICS ; DESFLURANE ; ISOFLURANE ; LIFETIMES ; DENSITY ; OZONE ; RATES |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000345272700013 |
| 公开日期 | 2015-07-14 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/1306]  |
| 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, Peoples R China 2.Chinese Acad Sci, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Ctr Magnet Resonance, Wuhan Inst Phys & Math, Wuhan, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Chunzhang,Wen, Jinmiao,He, Hongqing,et al. A theoretical study on the mechanism and dynamics of reactions (CF3)(2)CHOCH2F/(CF3)(2)CHOCHF2 with OH radical[J]. MOLECULAR PHYSICS,2014,112(22):2987-2996. |
| APA | Wang, Chunzhang,Wen, Jinmiao,He, Hongqing,&Wang, Li.(2014).A theoretical study on the mechanism and dynamics of reactions (CF3)(2)CHOCH2F/(CF3)(2)CHOCHF2 with OH radical.MOLECULAR PHYSICS,112(22),2987-2996. |
| MLA | Wang, Chunzhang,et al."A theoretical study on the mechanism and dynamics of reactions (CF3)(2)CHOCH2F/(CF3)(2)CHOCHF2 with OH radical".MOLECULAR PHYSICS 112.22(2014):2987-2996. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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