【摘要】 用密度泛函理论(DFT)的B3LYP方法,在6-311++G(d,p)基组水平下研究了HCO自由基与HO2自由基反应的微观机理,全参数优化了反应过程中各反应物、中间体、过渡态和产物的几何构型,在G3水平上计算了各反应驻点的能量.振动分析和内禀反应坐标(IRC)计算的结果都证实了中间体和过渡态的真实性.研究结果表明,HCO自由基与HO2自由基反应为多通道多步反应过程,其主要通道是生成产物HCHO与O2的反应途径.更多还原

【Abstract】 The reaction mechanism of HCO radical with HO₂ has been investigated by density functional theory（DFT）.The geometric configurations of reactants,intermediates,transition states and products have been calculated at the B3LYP/6-311++G（d,p） levels.The energies of stationary points along the pathways are calculated at G3 level.The vibration alanalyses and the IRC analyses testified the authenticity of intermediates and transition states.From the research,one can see that the reaction between HCO radical and HO₂ has several pathways and many steps.The results indicate that the main channel is the reaction pathway in which the main products are HCHO and O₂.更多还原