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化学学报
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化学学报 ›› 2005, Vol. 63 ›› Issue (8): 686-692. 上一篇    下一篇

研究论文

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*   

  1. (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*   

  1. (Department of Chemistry, Southwest-China Normal University, Chongqing 400715)
  • Received:2004-08-06 Revised:2004-12-15 Published:2010-12-10
  • Contact: LI Ming

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用量子化学DFT, MP2, G3和G3MP2方法对FC(O)O自由基与NO2的反应机理进行了理论研究. 优化了反应势能面上各驻点的几何结构, 通过内禀反应坐标(IRC)计算和振动分析, 确认了反应中的过渡态, 并用过渡态理论(TST)计算了相关反应的速率常数.

关键词: FC(O)O, NO2, 反应机理, 量子化学, 过渡态理论

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