Ab initiomolecular orbital calculations of transition metal complexes

The electronic structure of the ground states of the permanganate, chromate and vanadate ions are studied by ab initio SCF-MO calculations in a near double-zeta basis. The X-ray emission spectra of these ions are interpreted with the aid of the calculations, which, together with their X-ray photoelectron spectra reported here, allows an ordering of the molecular orbitals to be deduced.