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采用密度泛函B3LYP/6-311G**和QC ISD(T)/6-311G**方法计算研究了CH3.与CO反应机理,全参数优化了反应势能面上各驻点的几何构型,用内禀反应坐标(IRC)计算和频率分析方法,对过渡态进行了验证。研究结果表明:CO对CH3.自由基有稳定化作用。该反应的研究将为烃类的燃烧和大气环境的保护提供理论依据。
The reaction mechanism between CH3 and CO was calculated by using the density functional theory B3LYP / 6-311G ** and the QC ISD (T) / 6-311G ** method. All the parameters optimized the geometrical configuration of each stationary point on the reaction potential energy surface, The transition state was verified by the intrinsic reaction coordinate (IRC) calculation and the frequency analysis method. The results show that: CO has a stabilizing effect on CH3. The study of this reaction will provide a theoretical basis for the combustion of hydrocarbons and the protection of the atmospheric environment.