Electronic Structure of the Transition Metal Nitrides TiN, VN, and CrN

摘要: The electronic and geometric structures of the ground low-lying excited states TiN, VN, CrN have been studied by ab initio MCSCF multireference configuration interaction (CI) techniques. symmetries 2Σ+, 3Δ, 4Σ-, respectively, are characterized a triple bond with no 4s character. We report dissociation energies, vibrational frequencies, dipole moments, lengths, charge distributions for variety compare experiment, where possible.