节点文献
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
【摘要】 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.
【Abstract】 The reaction mechanism of FC(O)O radical with NO2 was studied by means of quantum chemi- cal 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).
【关键词】 FC(O)O；
NO2；
反应机理；
量子化学；
过渡态理论；
【Key words】 FC(O)O； NO2； reaction mechanism； quantum chemistry； transition state theory；
【Key words】 FC(O)O； NO2； reaction mechanism； quantum chemistry； transition state theory；
【基金】 重庆市自然科学基金(No. 2002-7473)资助项目.
- 【文献出处】 化学学报 ,Acta Chimica Sinica , 编辑部邮箱 ,2005年08期
- 【分类号】O621.13
- 【被引频次】3
- 【下载频次】136