O原子与HNCO反应机理的量子化学及电子密度拓扑研究

Quantum Chemical and Topological Study on the Reaction Mechanismof O and HNCO Reaction

采用MP2 (Full) ,B3LYP ,QCISD/MP2和CCSD(T) /MP2方法在 6 3 11G(d ,p)水平上对O原子与HNCO反应的微观机理进行了理论研究 .采用MP2 (Full)和B3LYP对反应位能面上的各驻点进行几何构型的全优化 ,振动分析和IRC计算证实了中间体和过渡态的真实性和相互连接关系 .四种方法计算得到了四个反应通道的反应活化能 .研究表明 ,O原子进攻HNCO中的H原子为反应的主要反应通道 ,该通道中形成了两个分子复合物 。

The reaction mechanism of O with HNCO has been investigated by using MP2(full), B3LYP, QCISD/ MP2 and CCSD(T)/MP2 methods at 6-311g(d,p) level. The geometries of various stationary points were optimized by MP2 and B3LYP methods. Intermediates and transition states were confirmed by vibration analysis. The reaction active energies of four channels were attained by four methods. It was found that the channel one is the main reaction channel and there are two molecular hydrogen-bond complexes in this channel. Topological analysis of electronic density supported that the two complexes are hydrogen-bonded ones.