Quantum‐Chemical Calculations of Electronic and Hole Centres and Surface of NaCl Crystals (II)

Parameters of the CNDO method in a molecular cluster model derived in the first part of the paper are used for calculating the electronic structure of a number of defects in the ionic NaCl crystal. Hole (V_K, H) centres, the surface as a defect, the F centre on the surface and in the first layer below it are considered. The positions of one‐electron defect levels within the gap of the perfect crystal are discussed. The models of the V_K, H centres as Cl₂⁻ and Cl₄³⁻ molecular ions in a crystal are confirmed. The results of the calculations based on the crystal field estimates (given in the first part of the paper) and the standard CNDO calculation scheme indicate that a more correct estimate of the electron interaction energy is necessary.