A density function theory study on the properties and decomposition of CF3OF
文献类型：期刊论文
| 作者 | Yin, HM; Sun, JL; Li, YM; He, GZ; Han, KL |
| 刊名 | chemical physics letters
 |
| 出版日期 | 2002-04-26 |
| 卷号 | 356期号:5-6页码:601-606 |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical ; physics, atomic, molecular & chemical |
| 研究领域[WOS] | chemistry ; physics |
| 关键词[WOS] | rate constants ; radicals ; no ; ch4 |
| 收录类别 | SCI |
| 原文出处 | true |
| 语种 | 英语 |
| WOS记录号 | WOS:000175379000027 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/83717]  |
| 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 | Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Yin, HM,Sun, JL,Li, YM,He, GZ,&Han, KL.(2002).A density function theory study on the properties and decomposition of CF3OF.chemical physics letters,356(5-6),601-606. |
| MLA | Yin, HM,et al."A density function theory study on the properties and decomposition of CF3OF".chemical physics letters 356.5-6(2002):601-606. |
入库方式： OAI收割
来源：大连化学物理研究所
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