Quantum Chemical Study on Reaction of FC(O)O Radical with NO2

Acta Chimica Sinica ›› 2005, Vol. 63 ›› Issue (8): 686-692. Previous Articles Next Articles

Original Articles

FC(O)O自由基与NO₂反应的量子化学研究

张金生，孟庆喜，李明*

(西南师范大学化学系重庆400715)

投稿日期:2004-08-06 修回日期:2004-12-15 发布日期:2010-12-10
通讯作者: 李明

Quantum Chemical Study on Reaction of FC(O)O Radical with NO₂

ZHANG Jin-Sheng, MENG Qing-Xi, LI Ming*

(Department of Chemistry, Southwest-China Normal University, Chongqing 400715)

Received:2004-08-06 Revised:2004-12-15 Published:2010-12-10
Contact: LI Ming

Abstract

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).

Key words: FC(O)O, NO₂, reaction mechanism, quantum chemistry, transition state theory

Cite this article

ZHANG Jin-Sheng, MENG Qing-Xi, LI Ming*. Quantum Chemical Study on Reaction of FC(O)O Radical with NO_{2[J]. Acta Chimica Sinica, 2005, 63(8): 686-692.}

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FC(O)O自由基与NO₂反应的量子化学研究

Quantum Chemical Study on Reaction of FC(O)O Radical with NO₂

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FC(O)O自由基与NO2反应的量子化学研究