Determination of Solvation Energies using Various Continuum Solvation Models

초록

The Gibbs free energy changes of solvation (DGs) of neutral, anion and cation species in aqueous solution are determined theoretically using the various Continuum Solvation Models at the Hartree-Fock, Density Functional Theore (DFT) and MP2 levels of theory with 6-31+G* basis set. The optimized geometries in aqueous solution and in the gas phase were nearly same for neutral species but were considerably different for anion and cation species.