Abstract
The local structure and vibrations in the region of an anion vacancy are studied using the pair interionic potentials within the shell model for crystals Me+Cl− (Me+ = Rb+, K+, Na+). The pair potentials are derived from first-principles calculations of different clusters by the Hartree-Fock-Roothaan method with the one-electron states constructed in the form of molecular orbitals as linear combinations of atomic orbitals (MO LCAO). The calculations are performed with the GAMESS program package (US). The correlation corrections are included in the calculations. The validity of the model parameters is verified by comparing the calculated with experimental structural and dynamic properties of ideal alkali halide crystals.
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