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用密度泛函理论(DFT)和哈特里-福克(HF)从头计算方法和半经验势方法等研究了FC(O)O2的结构和振动性质.在DFT中采用B3LYP方法,在6-311G(d)基组上对FC(O)O2自由基与NO反应的微观过程进行了分析.首先给出了各反应物、中间体、过渡态和生成物的几何构型,然后计算了它们的能量和频率,通过频谱分析得到反应的中间体和过渡态信息,即FC(O)O2与NO反应为多反应通道,势垒高度和反应速度给出主要通道是FC(O)O2+NO→bM→bT→FC(O)O+NO2,主要产物是自由基FC(O)O和NO2.
The structure and vibrational properties of FC (O) O2 have been studied by means of density functional theory (DFT) and ab initio calculations with Hartley-Fock (HF) The microscopic process of reaction of NO (superscript 2 +) radical with NO on 311G (d) basis set was analyzed. The geometrical configurations of reactants, intermediates, transition states and products were given first and then their The energy and frequency of the reaction are obtained through spectral analysis of the intermediates and transition states of the reaction, ie the reaction of FC (O) O2 with NO is a multi-reaction channel. The barrier height and reaction rate are given as FC (O) O2 + NO → bM → bT → FC (O) O + NO2, the main products are free radicals FC (O) O and NO2.