The theoretical computation on Ru2N2 CIuster with C2v 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 Ru-2 is (7)Delta(u) with r(e) = 228 pm, omega(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.