Perturbation theory and ionic models for alkali halide systems. II. Dimers

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Abstract
Contributions to the potential energy of alkali halide dimer systems (MXM′X′) and the assumptions inherent in ionic models commonly used to describe dimer structure are analyzed using exchange perturbation theory. Numerical results demonstrate that no simple ionic model satisfactorily accounts for all available experimental data. The perturbation theory approach suggests the incorporation of many‐body terms, first order in the potential and second order in the overlap, as the first correction necessary to account for the experimental results. The need for further theoretical work on many‐body contributions and experimental work on dimer properties is emphasized.