X-ray emission spectra and electronic structure of TiC, TiN, and TiO

The x-ray emission spectra and electronic spectra of titanium carbide, nitride, and oxide are studied. The experimental emission spectra have been obtained, MO calculations of clusters in TiC, TiN, and TiO have been carried out by the Mulliken-Wolfsberg-Helmholz method with self-consistency on charges and configurations. The results of calculations are compared with the x-ray emission data. The effects of chemical bonding and charge distributions in the TiC, TiN, and TiO series are studied. The role of metal-metal and metal-nonmetal interactions in chemical bonding is considered. The defects of crystal lattice and their influence on the x-ray emission spectra are studied. Using the cndo ci method, transition energies have been calculated for clusters in TiC and compared with the experimental absorption spectra.