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题名: A density function theory study on the properties and decomposition of CF3OF
作者: Yin, HM;  Sun, JL;  Li, YM;  He, GZ;  Han, KL
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2002-04-26
卷: 356, 期:5-6, 页:601-606
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The density function theory was used to calculate the potential energy surface for the decomposition of CF3OF. The geometries, vibrational frequencies and energies of all stationary points were obtained. The calculated harmonic frequencies agreed well with the experimental ones. Three decomposition channels of CF3OF were studied. The calculated reaction enthalpy (29.85 kcal/mol) of the elimination reaction CF3OF --> CF2O + F-2 was in good agreement with the experimental value (27.7 kcal/mol). The O-F bond of CF3OF is broken easily by comparing the energies, while the decomposition channel to yield the CF30 and F radicals is the main reaction path. (C) 2002 Published by Elsevier Science B.V.
关键词[WOS]: RATE CONSTANTS ;  RADICALS ;  NO ;  CH4
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000175379000027
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/83717
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Yin, HM,Sun, JL,Li, YM,et al. A density function theory study on the properties and decomposition of CF3OF[J]. CHEMICAL PHYSICS LETTERS,2002,356(5-6):601-606.
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