CORRELATION-EFFECTS IN PROTON-TRANSFER REACTIONS IN SOLUTION

The effects of correlation energy on proton transfer reactions in solu tion for [H2O-H-OH2](+) and [NH3-H-H2O](+) systems have been studied. Solvent effects have been represented by means of a continuum model. T he proton transfer energy profiles for fixed proton donor-proton accep tor distances have been obtained in the gas phase and in solution, bot h at the HF/6-311G* and MP2/6-311G**//HF levels of theory. Difference s between the correlation energies calculated in the gas phase and in solution are negligible, showing that solvent effects can be correctly described for these proton transfer processes at the HF level.