Direct dynamics simulation of reaction between F-2 and ethylene
文献类型：期刊论文
| 作者 | Qi, Yan; Han, Ke-li; Varandas, Antnio J. C. |
| 刊名 | chinese journal of chemical physics
 |
| 出版日期 | 2007-04-27 |
| 卷号 | 20期号:2页码:109-112 |
| 关键词 | direct dynamics reaction mechanism F-2 molecule ethylene |
| 英文摘要 | direct dynamics within the framework of dft was used to study the long-time puzzling mechanism of the reaction between f-2 and ethylene. three types of reactions are widely accepted : f atom elimination reaction, hf elimination reaction and the addition reaction. several reaction mechanisms have been proposed, but only the radical mechanism can reasonably explain the initial reaction at low temperature. in this article, our calculations support the radical mechanism and the reaction mechanisms of the three reactions, and they are described in detail by trajectory simulation. the reactions in a cryogenic matrix with the reaction mechanism were also discussed. |
| 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] | initio molecular-dynamics ; ab-initio ; thermal-dissociation ; fluorine ; energy ; mechanism ; pseudopotentials ; oxidation ; metals ; bonds |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000246733300001 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140567]  |
| 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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Univ Coimbra, Dept Quim, P-3004535 Coimbra, Portugal |
| 推荐引用方式 GB/T 7714 | Qi, Yan,Han, Ke-li,Varandas, Antnio J. C.. Direct dynamics simulation of reaction between F-2 and ethylene[J]. chinese journal of chemical physics,2007,20(2):109-112. |
| APA | Qi, Yan,Han, Ke-li,&Varandas, Antnio J. C..(2007).Direct dynamics simulation of reaction between F-2 and ethylene.chinese journal of chemical physics,20(2),109-112. |
| MLA | Qi, Yan,et al."Direct dynamics simulation of reaction between F-2 and ethylene".chinese journal of chemical physics 20.2(2007):109-112. |
入库方式： OAI收割
来源：大连化学物理研究所
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