用密度泛函理论研究了氧原子与氟代甲基自由基的反应.反应中出现的所有物种的平衡构型用B3LYP方法在6-311++G(2d,2p)基组水平上进行了优化,同时对各物种进行了频率分析;在同一理论水平上计算了各反应通道的势能面变化,分析了反应物、中间体、过渡态、产物的振动模式随反应途径的变化关系,阐明了该多通道反应的反应机理. The reaction of oxygen atoms with fluoromethyl radicals was studied by density functional theory. The equilibrium configurations of all species appearing in the reaction were carried out using the B3LYP method at the 6-311 ++ G (2d, 2p) basis set level At the same time, the change of potential energy surface of each reaction channel was calculated, and the relationship between reactant, intermediate, transition state and product vibrational mode was analyzed. The reaction mechanism of this multichannel reaction.