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Three‐body nonadditive effects for hydrogen bonded water molecules: SCF study of hydrated species including H 2 S and various metal ions
Author(s) -
Novaro O.
Publication year - 1983
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560230443
Subject(s) - chemistry , molecule , ion , ab initio , hydrogen , metal , metal ions in aqueous solution , computational chemistry , membrane , water body , hydrogen bond , chemical physics , organic chemistry , biochemistry , geotechnical engineering , engineering
The 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 + , Ca 2+ , and Mg 2+ 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.