Theoretical studies of the reactions of Cl atoms with CF3CH2OCHnF(3−n) (n = 1, 2, 3)

被引：0
|
作者：
Hui Zhang
Cheng-yang Liu
Gui-ling Zhang
Wen-jie Hou
Miao Sun
Bo Liu
Ze-sheng Li
机构：
[1] Harbin University of Science and Technology,College of Chemical and Environmental Engineering
[2] Harbin Institute of Technology,Academy of Fundamental and Interdisciplinary Sciences, Department of Chemistry
[3] School of Sciences,undefined
[4] Beijing Institute of Technology,undefined
来源：
Theoretical Chemistry Accounts | 2010年 / 127卷
关键词：
Ab initio; HFEs; CVT; Rate constants;
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学科分类号：
摘要：
This paper presents the theoretical studies of the reactions of Cl atoms with CF3CH2OCH3, CF3CH2OCH2F and CF3CH2OCHF2 using an ab initio direct dynamics theory. The geometries and vibrational frequencies of the reactants, complexes, transition states and products are calculated at the MP2/6-31+(d,p) level. The minimum energy path is also calculated at same level. The MC-QCISD method is carried out for further refining the energetic information. The rate constants are evaluated with the canonical variational transition state theory (CVT) and CVT with small curvature tunneling contributions in the temperature range 200–1,500 K. The results are in good agreement with experimental values.
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页码：551 / 560
页数：9
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