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Interaction of alum...
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Bakker, Albert
(författare)
Interaction of aluminum(III) with water. An ab initio study
- Artikel/kapitelEngelska1999
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LIBRIS-ID:oai:DiVA.org:uu-229011
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https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-229011URI
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https://doi.org/10.1002/(SICI)1097-461X(1999)75:4/5<659::AID-QUA33>3.0.CO;2-ODOI
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Språk:engelska
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Sammanfattning på:engelska
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Ämneskategori:ref swepub-contenttype
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Ämneskategori:art swepub-publicationtype
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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.
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Hermansson, KerstiUppsala universitet,Institutionen för materialkemi(Swepub:uu)kerstihs
(författare)
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Lindgren, Jan
(författare)
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Probst, Michael M
(författare)
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Bopp, Philippe A
(författare)
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Uppsala universitetInstitutionen för materialkemi
(creator_code:org_t)
Sammanhörande titlar
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Ingår i:International Journal of Quantum Chemistry75:4-5, s. 659-6690020-76081097-461X
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