Sh⁻ Defects in Potassium Chloride Crystals

Abstract

The Hartree-Fock-Rutane method in a semi-empirical version of the average neglect of differential overlapping has been used for calculation of the electronic structure and the spectroscopic properties of the SH⁻ ion in potassium chloride. The orientation of impurity defect, shifts of surrounding ions, energies of optical absorption, ratios of harmonic frequencies and the first derivatives of dipole moment function of ions in free state and in a crystal were determined. The obtained values are in a good agreement with experimentally measured data.

Keywords:

• SH⁻ defects in potassium chloride crystals
• Hartree-Fock method
• Potassium chloride
• Structure of molecular defects
• Dipole moment