ELECTRONIC-STRUCTURE OF THE TRANSITION-METAL NITRIDES TIN, VN, AND CRN

The electronic and geometric structures of the ground and low-lying ex cited states of TiN, VN, and CrN have been studied by ab initio MCSCF and multireference configuration interaction (CI) techniques. The grou nd states have the symmetries (2) Sigma(+), (3) Delta, and (4) Sigma(- ), respectively, and are characterized by a triple bond with no 4s cha racter. We report dissociation energies, vibrational frequencies, dipo le moments, bond lengths, and charge distributions for a variety of el ectronic states and compare with experiment, where possible.