Electronic Structure and Ground-State Properties of Titanium Mononitride

Electronic-band systems recently have been observed and attributed to the TiN and MoN molecules, but they have not been analyzed. This is the only available experimental evidence for the existence of nitride molecules of the transition elements, although oxide and halide molecules of these metals are well known and have been studied extensively. Approximate wavefunctions based on the matrix Hartree—Fock method of Roothaan have been calculated for TiN in this study to provide some information not otherwise available on the ground-state-term type and molecular properties of this molecule. It is found that TiN has a 2Σ+ ground state at re≃1.55 Å and a reasonable dissociation energy of about 5 eV. For thermodynamic reasons, however, gaseous TiN is unstable in equilibrium systems and absent in measurable concentrations.