Three‐body nonadditive effects for hydrogen bonded water molecules: SCF study of hydrated species including H2S and various metal ions

Abstract

AbstractThe relative importance of purely nonadditive three‐body terms in solvated systems is assessed through ab initio LCAO–MO–SCF studies of hydrogen bonded structures containing two or more water molecules plus a solvate species. Among the latter the cases of Li+, Ca2+, and Mg2+ ions (of biological interest for aminoacid release processes in membrane transport) and of HDS molecules (of industrial importance in processes for the production of heavy water) are studied.