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采用密度泛函理论(DFT)中的B3LYP方法在6-311+G(d,p)的计算水平上研究了Fe_2铁簇与NO反应的相关微观机理.全参数优化了八重态以及十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(IRC)方法对过渡态进行了验证,得到了该反应的微观反应路径和反应势能面(PESs).用“两态反应”分析反应机理,势能面上的两个交叉点能有效地降低反应的活化能,这在动力学上和热力学上都是有利的.N原子脱离化合物为整个反应的速控步骤.
The related micro-mechanism of reaction between Fe 2 Fe clusters and NO was studied by using B3LYP method in density functional theory (DFT) at the level of 6-311 + G (d, p). All parameters optimized the octet and the ten- The geometries of the stagnation points on the potential surface were investigated, and the transition states were verified by the frequency analysis method and the intrinsic reaction coordinate (IRC) method. The microscopic reaction path and the potential energy surface (PESs) of the reaction were obtained. Two-state reaction "analysis of the reaction mechanism, the two cross points on the potential energy surface can effectively reduce the activation energy of the reaction, which is beneficial both in the dynamics and in the thermodynamics.N atoms from the compound for the entire reaction speed control step .