The Theoretical Computation on Ru₂N₂ Cluster with C_2v Symmetry

Calculations were performed on some low-lying electronic states for Ru ₂ by using density functional method(B3LYP). The results showed that the ground state of Ru₂ is ⁷Δ_u with r_e = 228 pm, ω_e = 338 cm^-1 and D _e = 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 C_2v 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.