C_(2v)对称性簇Ru_2N_2的理论计算

The Theoretical Computation on Ru_2N_2 Cluster with C_(2v) Symmetry

采用密度泛函(B3LYP)方法计算了Ru2的部分低能电子组态,得到Ru2基态的电子谱项为7Δu,平衡核间距re=0.228nm,振动频率ωe=338cm-1,离解能De=1.92eV.同时计算了具有C2v对称性的Ru2N2簇中氮的活化情况,得到了各个优化几何构型下的键参数和体系能量.计算结果表明,氮氮键的活化程度由Ru2对氮起反馈作用的轨道数目决定.一般来说,氮氮键活化越强,体系能量越高,在相同的活化程度下,自旋多重度高的体系较稳定.

Calculations were performed on some low lying electronic states for Ru2 by using density functional method(B3LYP). The results showed that the ground state of Ru2 is 7Δu with re=228 pm,ωe=338 cm-1 and De=1.92 eV which are in good agreement with the previous results obtained at high level of theory. We also studied the activation of the nitrogen of Ru2N2 clusters having C2v symmetry, and obtained the calculated properties and energies of different optimized geometries. The results indicated that the activation extent of nitrogen depends on the number of feedback orbitals. In general, the more activated the nitrogen molecule, the higher the system energy. At the same activation situations, the higher the multiplicity, the lower the system energy.