Thole's interacting polarizability model in computational chemistry practice

Abstract

Abstract Thole's interacting polarizability model to calculate molecular polarizabilities from interacting atomic polarizabilities is reviewed and its major applications in computational chemistry are illustrated. The applications include prediction of molecular polarizabilities, use in classical expressions for intermolecular interactions for the computation of binding energies of molecular dimers, solvation (free) energies, and solvent effects in combined quantum-chemical-classical (QM-MM) calculations. The examples demonstrate the wide applicability of the model, which is due to its firm foundation in the perturbation theory of intermolecular interactions, from which the polarizability emerges as one of the material properties determining the interaction between species. The true power of the model is its generality, rendering transferability to all sorts of chemical problems almost a non-issue.