A THEORETICAL-STUDY OF HYDROGEN-BONDED COMPLEXES IN SOLUTION - BSSE AND DECOMPOSITION OF INTERACTION ENERGY

We present a procedure for computing the interaction energy and its va riational components in hydrogen-bonded systems and for hydrated ions in solution. We examine averaged many-body effects due to the solvent, where this is modelled as a polarizable continuum. The theory is very general and is applicable to several solvent models. It is shown that , in general, the dimeric interaction potential changes appreciably fr om vacuum to solution. The origin of the nonadditive contributions is related to the change in the monomeric energies in passing from the mo nomeric to the dimeric reaction potential.