Interaction of aluminum(III) with water. An ab initio study
1999 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 75, no 4-5, 659-669 p.Article in journal (Refereed) Published
Hydrated Al(3+) ions [Al(H(2)O)(n)](3+), n = 1-6, were examined with ab Initio self-consistent field (SCF) calculations. The relative contributions of two-, three-, and higher-body terms to the total interaction energy for an [Al(H(2)O)(6)](3+) complex were calculated The sum of all three-body contributions amounts to - 30% of the sum of all pair-additive contributions and is opposite in sign. The three-body energy contributions were also derived for two types of [Al(H(2)O)(2)](3+) complexes. in the first type, both water molecules reside in the first hydration shell of Al(3+) and in the second type there is one in the first shell and one in the second. Altogether 15,500 triplets were investigated and analytical two- and three-body potential energy functions were derived via a fitting procedure. (C) 1999 John Wiley & Sons, Inc.
Place, publisher, year, edition, pages
1999. Vol. 75, no 4-5, 659-669 p.
ion-water interaction, intermolecular potential functions, nonadditivity, ab initio calculations, aluminium (III)
IdentifiersURN: urn:nbn:se:uu:diva-229011DOI: 10.1002/(SICI)1097-461X(1999)75:4/5<659::AID-QUA33>3.0.CO;2-OISI: 000083615800032OAI: oai:DiVA.org:uu-229011DiVA: diva2:735358
International Symposium on Atomic Molecular and Condensed Matter Theory, FEB 27-MAR 05, 1999, ST AUGUSTINE, FL