AB-INITIO PREDICTION OF THE BARRIER HEIGHT FOR ABSTRACTION OF HYDROGEN FROM H2O2 BY CLO RADICAL

被引：3
|
作者：
FRANCISCO, JS [1 ]
SANDER, SP [1 ]
机构：
[1] CALTECH,JET PROP LAB,PASADENA,CA 91109
来源：
MOLECULAR PHYSICS | 1995年 / 85卷 / 06期
关键词：
D O I：
10.1080/00268979500101671
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：
The reaction of ClO radicals with H2O2 has been investigated by ab initio molecular orbital theory with a variety of basis sets and levels of correlation. At the QCISD(T)/6-311 + + G(2df,2p) level of theory the heat of reaction for ClO + H2O2 is -8.4 +/- 2 kcal mol(-1) and the classical barrier height is 7.6 +/- 2 kcal mol(-1).
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收藏
页码：1069 / 1071
页数：3
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