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 ⁴Σ^- with the lowest-lying excited state, ⁴Δ, 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.