Abstract
Calculations of electronic structure of the TiC 20− 6 cluster in titanium carbide have been carried out by the MS Xα method in the muffin-tin approximation. The energy levels calculated are compared with the experimental X-ray emission spectra. Using the transition state procedure the calculations of a number of X-ray emission, ESCA and optical transition states have been performed. The effects of orbital relaxation on the different groups of energy levels during the transitions considered are discussed. The results of transition state calculations are compared with the experimental X-ray, ESCA and optical data.
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