uu.seUppsala University Publications
Change search
ReferencesLink to record
Permanent link

Direct link
Interaction of aluminum(III) with water. An ab initio study
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
Show others and affiliations
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
Abstract [en]

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.
Keyword [en]
ion-water interaction, intermolecular potential functions, nonadditivity, ab initio calculations, aluminium (III)
National Category
Chemical Sciences
URN: 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
Available from: 2014-07-25 Created: 2014-07-25 Last updated: 2014-07-25

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Hermansson, Kersti
By organisation
Department of Materials Chemistry
In the same journal
International Journal of Quantum Chemistry
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 365 hits
ReferencesLink to record
Permanent link

Direct link