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用密度泛函理论(DFT)的B3LYP方法,在6 311++G(3df,3pd)基组水平上研究了CH2O与H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CCSD(T)水平上计算了它们的能量.振动分析结果证实了中间体和过渡态的真实性,从对CH2O与H的反应机理的研究结果看,CH2O与H原子反应为3条反应通道多步反应过程,CH2O与H原子反应的主要反应通道是CH2O+H→TS6→CHO+H2,其主要产物是自由基CHO和H2,与实验结果吻合.
The B3LYP method of density functional theory (DFT) was used to study the microscopic mechanism of the reaction between CH2O and H radicals on the 6 311 ++ G (3df, 3pd) basis set. All the parameters were optimized for all the reactants, Intermediates, transition states and geometries of products, their energies are calculated at CCSD (T) level.Vibration analysis results confirm the authenticity of intermediates and transition states. From the results of the study on the reaction mechanism between CH2O and H The reaction between CH2O and H atoms is a multi-step reaction of three reaction channels. The main reaction channel between CH2O and H atoms is CH2O + H → TS6 → CHO + H2. The main products are free radicals CHO and H2. Anastomosis.