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

โœ Scribed by Albert Bakker; Kersti Hermansson; Jan Lindgren; Michael M. Probst; Philippe A. Bopp

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
589 KB
Volume
75
Category
Article
ISSN
0020-7608

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โœฆ Synopsis

Hydrated Al ions Al H O , n s 1แŽ6, were examined with ab 2 n

ลฝ . initio self-consistent field SCF calculations. The relative contributions of two-, three-, w ลฝ . x 3q and higher-body terms to the total interaction energy for an Al H O complex were 2 6 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 w ลฝ . x 3q were also derived for two types of Al H O complexes. In the first type, both water 2 2 molecules reside in the first hydration shell of Al 3q 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.

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