ELECTRONIC-STRUCTURE OF THE COO MOLECULE

Ab initio self-consistent all-electron spin-polarized calculations were performed for the ground state and for several low-lying states of the CoO molecule using the local-spin-density approximation. The calculated energies and spectroscopic constants are generally in reasonable agreement with experimental data. Contrary to previous theoretical reports, the ground state of CoO was found to be 4SIGMA- with the lowest-lying excited state, 4DELTA, at 0.49 eV above the ground state. An insight into the structure of these states is gained through an analysis of the electronic populations of the orbitals.