Electronic structure of a ruthenium dimer

The electronic structure of a ruthenium dimer is calculated by SW-X. The configuration lg²_u⁴_g⁴_u⁴2g², corresponding to a quadruple bond and an equilibrium distance of 1.94 A are found. Ionization potentials and electronic transition energies for bonding molecular orbitals are calculated. Changes in the chemical bonding in the series Mo₂-Tc₂-Ru₂ are examined.Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 12, pp. 2667–2669, December, 1989.The authors thank A. N. Ivanova and V. K. Gryaznov for supplying programs for calculating the Hartree-Fock atomic functions.