Intermolecular Potentials of Mixed Systems: Testing the Lorentz-Berthelot Mixing Rules with Ab Initio Calculations

Abstract : The Lorentz-Berthelot mixing rules are extensively used for estimating intermolecular potential parameters between pairs of non-identical molecules (ij) from those between pairs of identical molecules (ii and jj). Ab initio molecular calculations allow direct estimation of intermolecular potentials in all three systems and hence afford a method of testing the Lorentz-Berthelot mixing rules.