DICP OpenIR
Direct dynamics simulation of reaction between F-2 and ethylene
Qi, Yan; Han, Ke-li; Varandas, Antnio J. C.
KeywordDirect Dynamics Reaction Mechanism F-2 Molecule Ethylene
Source PublicationCHINESE JOURNAL OF CHEMICAL PHYSICS
2007-04-27
DOI10.1360/cjcp2007.20(2).109.4
Volume20Issue:2Pages:109-112
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordINITIO MOLECULAR-DYNAMICS ; AB-INITIO ; THERMAL-DISSOCIATION ; FLUORINE ; ENERGY ; MECHANISM ; PSEUDOPOTENTIALS ; OXIDATION ; METALS ; BONDS
AbstractDirect 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.
Language英语
WOS IDWOS:000246733300001
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/140567
Collection中国科学院大连化学物理研究所
Affiliation1.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
Recommended Citation
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.
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