中文摘要：

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.

英文摘要：

The mechanism of Fe/Fe_2＋NO was calculated by the Density Functional Theory（DFT） with the B3 LYP methods combined with the 6-311＋G（d, p） basis set. The geometry optimizations of reactants, transition states, intermediates and products of two reaction systems were completely optimized, and all the transition states were verified by the vibration analysis and the intrinsic reaction coordinate calculations. The ＂Two State Reactivity（TSR）＂ was used to analyze the reaction mechanisms. Results showed that the two reaction systems preferentially involve low-spin state entrance channel and the high-spin state exit channel. The mechanisms comparison of the two reaction systems suggeses that the Fe_2＋NO is more feasible.