A density functional study of small alkali halide systems

Abstract

The electronic structures of lithium-, sodium-, and potassium-containing alkali halide monomers and dimers are calculated using the local density method. In particular, for lithium and sodium halides, the calculated equilibrium bond lengths and vibrational frequencies are in excellent agreement with experimental gas-phase results. For potassium halides, we find small but systematic deviations between calculated properties and experiment. Inclusion of nonlocal exchange corrections improves the agreement between theory and experiment for these systems. The investigation shows that the density functional approach provides an efficient and accurate method for the calculation of the electronic structure of alkali halides.