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采用密度泛函理论的B3LYP方法,在6-311++G(d,p)基组水平上研究了CH2F自由基与HNCO的微观反应机理,优化了反应过程中的反应物、中间体、过渡态和产物的几何构型,通过振动分析验证了所有可能的过渡态;并且还在QCISD(T)/6- 311++G**//B3LYP/6-311++G(d,p)机组水平上计算了相应单点能．找到了CH2F自由基与HNCO反应的7条可行的反应通道,对结果的分析表明,CH2F+HNCO→TS8→IM5→TS9→IM4通道的控制步骤活化能最低,是该反应的主要通道．
The density functional theory (B3LYP) method was used to study the microscopic reaction mechanism of CH2F radical with HNCO on the 6-311 ++ G (d, p) basis set. The reactions, intermediates, transitions State and product geometries, all possible transition states were verified by vibrational analysis; and also QCISD (T) / 6- 311 ++ G ** // B3LYP / 6-311 ++ G (d, p) The unit level calculated the corresponding single-point energy. Seven feasible reaction channels for the reaction of CH2F with HNCO were found. Analysis of the results showed that the activation energies of CH2F + HNCO → TS8 → IM5 → TS9 → IM4 channels were the lowest, which was the main channel for this reaction.