Interaction of aluminum(III) with water. An ab initio study

LIBRIS-ID:oai:DiVA.org:uu-229011
https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-229011URI
https://doi.org/10.1002/(SICI)1097-461X(1999)75:4/5<659::AID-QUA33>3.0.CO;2-ODOI

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.

Hermansson, KerstiUppsala universitet,Institutionen för materialkemi(Swepub:uu)kerstihs (författare)
Lindgren, Jan (författare)
Probst, Michael M (författare)
Bopp, Philippe A (författare)
Uppsala universitetInstitutionen för materialkemi (creator_code:org_t)

Ingår i:International Journal of Quantum Chemistry75:4-5, s. 659-6690020-76081097-461X

Av författaren/redakt...: Bakker, Albert; Hermansson, Kers ...; Lindgren, Jan; Probst, Michael ...; Bopp, Philippe A

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