DENSITY-FUNCTIONAL STUDY OF THE FIRST-ROW TRANSITION-METAL MONOXIDES

Ab initio self-consistent all-electron spin-polarized calculations wer e performed for ground stares of the first row transition metal monoxi des using the local-spin-density approximation supplemented with nonlo cal gradient corrections. The binding energy, the equilibrium distance , vibrational frequency, dipole moment and the ground state configurat ion are reported for each of these molecules. Calculated energies and spectroscopic constants are generally in reasonable agreement with exp erimental data. Insight into the structure of these states is gained t hrough an analysis of electronic populations of the orbitals.