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利用密度泛函理论(Density Functional Theory)中的B3LYP方法在6-311+G(d,p)的计算水平上研究了Fe/Fe_2与NO反应的相关微观机理.全参数优化了Fe+NO和Fe_2+NO反应体系在不同重态反应势能面上各驻点的几何结构,并用频率分析法以及内禀反应坐标(Intrinsic Reaction Coordinate)方法对过渡态进行了验证,得到了相对应的反应的微观反应路径.用“两态反应”分析反应机理,计算结果表明2个体系的优先选择路径均为低自旋态进入和高自旋态离开反应.通过对2个体系反应活化能的比较,Fe_2+NO体系更易进行.
The relevant micro-mechanism of the reaction of Fe / Fe 2 with NO was studied at the level of 6-311 + G (d, p) using the B3LYP method in Density Functional Theory. All the parameters were optimized for Fe + NO and The geometrical structures of Fe2 + NO reaction sites on the stationary sites of different heavy states were verified. The transition states were verified by the frequency analysis method and the Intrinsic Reaction Coordinate method. The microscopic The reaction mechanism was analyzed by “two-state reaction ” and the calculated results showed that the preferred routes of both systems were both low-spin states and high-spin states. By comparing the activation energy of the two systems, + NO system easier to carry out.