The structure and quantum chemical study of the potassium chloride

The structure of potassium chloride was redetermined. The nature of bonds and electronic properties of the titled compound were analysed by means of quantum mechanical calculations on the three-dimensional periodic system (PBC) and on the isolated compound. Calculations were performed using density functional theory (DFT method) (B3LYP, BLYP) with 6-31G(d) and STO-3G basis sets. The values of energy, orbital populations and dipole moments are discussed.