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

Bakker, Albert (author)

Hermansson, Kersti (author): Uppsala universitet,Institutionen för materialkemi

Lindgren, Jan (author)

Probst, Michael M (author)

Bopp, Philippe A (author)

(creator_code:org_t)

1999
1999
English.
In: International Journal of Quantum Chemistry. - 0020-7608 .- 1097-461X. ; 75:4-5, s. 659-669

Related links:: https://urn.kb.se/re...; show more...; https://doi.org/10.1...; show less...

Abstract Subject headings

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.

By the author/editor: Bakker, Albert; Hermansson, Kers ...; Lindgren, Jan; Probst, Michael ...; Bopp, Philippe A

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