Abstract
AbstractThe applicability of a general scheme of parametrization of semiempirical methods for ionic crystalline systems is investigated in the study of pure LiF, NaF, LiCl, and NaCl crystals using different molecular clusters, and in the investigation of optical and magnetic hyperfine properties of the interstitial hydrogen (U2‐center) in these crystals. MC‐INDO (for the pure crystal) and UHF MC‐INDO (for the defect) calculations are performed to investigate the band crystalline structure and to estimate the U2‐band absorption peak energy and the electronic spin density at the nucleus of the interstitial atom. It is shown that the procedure of scaling the defect Slater‐type orbitals (STO) is not appropriate for the U2‐center and that this fact is related to the covalent nature of the binding of the interstitial atom to the crystal.
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