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Direct dynamics simulation of reaction between F-2 and ethylene
Qi, Yan; Han, Ke-li; Varandas, Antnio J. C.
关键词Direct Dynamics Reaction Mechanism F-2 Molecule Ethylene
刊名CHINESE JOURNAL OF CHEMICAL PHYSICS
2007-04-27
DOI10.1360/cjcp2007.20(2).109.4
20期:2页:109-112
收录类别SCI
文章类型Article
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
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.
语种英语
WOS记录号WOS:000246733300001
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140567
专题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
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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.
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