Abstract
The electron structure of the cluster NTi 6N 12; and □Ti 6N 12 is calculated by the self-consistent scattered-wave method. The choice of boundary conditions for the cluster is made making allowance for the electric neutrality of the unit cell in the crystal. On the basis of the energy and spatial distribution of the electrons the local characteristics of the chemical binding are discussed. The results of the calculations agree well with the experimental X-ray emission spectra.
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