AB-INITIO INVESTIGATION OF THE DECOMPOSITION OF TRIFLUOROMETHANOL INTO CARBONYL FLUORIDE AND HYDROGEN-FLUORIDE

被引：33

作者：

FRANCISCO, JS

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 218卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(94)00011-5

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ab initio calculations have been used to examine the energetics for the decomposition pathway CF3OH-->CF2O+HF. The heat of reaction is predicted to be 7.8+/-2 kcal mol-1 and the zero-point adjusted potential energy barrier is 45.1+/-2 kcal mol-1 at the QCISD(T)/6-311G(2df, 2p)//MP2/6-311G(2d, 2p) level of theory. The atmospheric implications of this result are discussed.

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页码：401 / 405

页数：5

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