[Advanced models based on the integral equation theory of molecular liquids for calculating the hydration of ions].
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.
Chuev
G N
GN
Erofeeva
S E
SE
Sokolov
V F
VF
D007477:Ions / Q000737:chemistry*; D008956:Models, Chemical; D011237:Predictive Value of Tests; D013816:Thermodynamics
D007477:Ions