title: [Advanced models based on the integral equation theory of molecular liquids for calculating the hydration of ions].
abstract: An advanced model based on the integral equation theory of molecular liquids has been developed. The model is a modification of the RISM/HNC method in which the solvent electrostatic potential is approximated by a linear dependence on the solute charge, while the solvent response of the solute is calculated by introducing the empirical repulsive bridge function accounting steric constrains. The hydration energies for a series of atomic and molecular ions have been calculated. The results of the calculations deviate only by a few percent from the experimental data.
authors.forename: G N
authors.initials: GN
authors.lastname: Chuev
authors.forename: S E
authors.initials: SE
authors.lastname: Erofeeva
authors.forename: V F
authors.initials: VF
authors.lastname: Sokolov
mesh_terms: D007477:Ions / Q000737:chemistry*; D008956:Models, Chemical; D011237:Predictive Value of Tests; D013816:Thermodynamics
chemical_list: D007477:Ions