A liquid state theory based on site-site integral equations is constructed to have the asymptotics given by angular expansion theory. This results in a theory which shows dielectric consistency, e.g., the dielectric constant as viewed from the solvent is the same as that viewed by the ions. Such consistency is lacking in other extended reference interaction site model (XRISM)-based theories and leads to unrealistic structural predictions. The Kirkwood-Buff route to thermodynamics is used and allows a physical partitioning of the terms responsible for the solvation process. Sample results for a 1-1 salt are given.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry