Density functional theory (DFT) B3LYP calculations were performed on end-on linear and bent FeN_2 structures using 6-311+G(d) basis sets.

• 用杂化密度泛函B3LYP方法在6-311+G(d)基组水平上研究了Fe原子与N_2分子相互作用的单端位构型的直线形和弯曲形两种结构的平衡几何结构、电子结构、轨道布局及红外光谱等性质.