Quantum chemical study on reaction of FC(O)O radical with NO2

被引：0

作者：

Zhang, JS ^{[1
]}

Meng, QX ^{[1
]}

Li, M ^{[1
]}

机构：

[1] SW China Normal Univ, Dept Chem, Chongqing 400715, Peoples R China

来源：

ACTA CHIMICA SINICA | 2005年 / 63卷 / 08期

关键词：

FC(O)O; NO2; reaction mechanism; quantum chemistry; transition state theory;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The reaction mechanism of FC(O)O radical with NO2 was studied by means of quantum chemical methods. The geometries for all the stationary points on the potential energy surfaces were optimized fully at the B3LYP/6-311 + + G(3df, 3pd), MP2/6-311 + + G**, G3 and G3MP2 levels, respectively. All the transition states were verified by the intrinsic reaction coordinate (IRC) calculations at the B3LYP/6-311 + +G (3df, 3pd) level. The reaction coefficients for the elementary reactions were calculated by transition states theory (TST).

引用

页码：686 / 692

页数：7