A combined quantum chemical statistical mechanical simulation of the hydration of Li+, Na+, F-, and Cl-
The hydration (or solvation) of the lithium, sodium, fluoride, and chloride ions are investigated using a combined quantum chemical statistical mechanical model. Radial distribution functions and the distribution of coordination numbers are reported and compared with other recent studies. An algorithm to investigate the geometry of the first solvation shell is proposed and applied to the four hydr
