Calculation of the absolute hydration enthalpy and free energy of H+ and OH-

Description

An ab initio density functional theory and a polarizable continuum model were used to calculate the hydration enthalpy and Gibbs free energy of proton and hydroxide. The proton hydration enthalpy data is found to be in agreement with the results from cluster-ion solvation data. It was found that the effect of adding explicit hydration molecules is more significant for the hydration free energies than for the enthalpies.

Abstract

Dirección General de Enseñanza Superior PB98-0326

Abstract

Junta de Andalucía FQ205

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