【摘要】 采用MP2(Full),B3LYP,QCISD/MP2方法在6-311G(d,p)水平上对Cl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.3种方法计算得到了几个反应通道的反应活化能.研究表明,Cl原子进攻HNCO中的H原子为反应的主要反应通道.更多还原

【Abstract】 The reaction mechanism of Cl with HNCO has been investigated by using MP2(full),B3LYP and QCISD/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 the corresponding vibration analysis.The reaction active energies of three channels were studied by three methods.It was found that channel one is the main reaction channel更多还原