Lennard‐Jones (12,6) Parameters for the Non‐Ionic Contributions to Interionic Pairpotentials of Alkali Cations and Halide Anions from Crystal Data

Abstract

AbstractLennard‐Jones (12,6) parameters for the pair interaction potentials of the alkali cations and halide anions were calculated on the basis of different alkali halide crystal data. Averaged values ϱ¯ and ϵ¯ were obtained by fitting the Buckingham type potential functions of Sangster and Dixon [15] for each individual alkali halide crystal. It was demonstrated, that these values can be used to predict unknown interaction potentials between unlike particles using the combination rules of Lorentz‐Berthelot [24] or those of Kong [18]. In particular it was shown, that the averaged parameters ϱ¯ and ϵ¯ lead to better results than the corresponding values originating from noble gas atoms.