The potential of mean force between polyatomic molecules in polar molecular solvents

Abstract

Theoretical results obtained with the extended reference interaction site (XRISM) formalism are presented for site–site solute solvent correlations and solute–solute potentials of mean force for infinitely dilute polar molecular solutes in various polar solvents. The standard RISM site–site Ornstein–Zernike like equations, in a Coulomb renormalized form, with a hypernetted chain (HNC) analog closure are used to derive results for polar molecular solutes in polar molecular solvents. For a dipolar diatomic solute the difference in the solvation behavior between atomic and molecular solvents is examined. Finite concentration results are compared with the infinite dilution intermolecular site–site potentials of mean force for diatomic molecules in a simple fluid solvent.