Density functional study of the first-row transition-metal monoxides

Ab initio self-consistent all-electron spin-polarized calculations were performed for ground stares of the first row transition metal monoxides using the local-spin-density approximation supplemented with nonlocal gradient corrections. The binding energy, the equilibrium distance, vibrational frequency, dipole moment and the ground state configuration are reported for each of these molecules. Calculated energies and spectroscopic constants are generally in reasonable agreement with experimental data. Insight into the structure of these states is gained through an analysis of electronic populations of the orbitals.