Dielectrically-Consistent Stell Correction for Integral Equation Theory on Electrolyte Solutions

Abstract The dielectrically-consistent reference interaction-site model (DRISM) theory is a popular method to treat electrolyte solutions with integral equation theory, because it guarantees the consistency of the dielectric constants evaluated from both solute and solvent routes. It is shown in this work, however, that the DRISM theory yields unphysically strong divergence of the site–site direct correlation function in the low-k limit. A modification of the DRISM theory is proposed to avoid the strong low-k divergence, and it is also demonstrated that the modification reduces to a natural extension of the dielectric correction proposed by Stell and co-workers.