Theoretical study of the aggregation of d(10)-s(2) Au(I)-Tl(I) complexes in extended unsupported chains

dc.creatorFernández, Eduardo J.
dc.creatorLaguna, Antonio
dc.creatorLópez de Luzuriaga, José M.
dc.creatorMonge, Miguel
dc.creatorMendizábal Emaldía, Fernando
dc.date.accessioned2010-01-20T17:56:12Z
dc.date.available2010-01-20T17:56:12Z
dc.date.created2010-01-20T17:56:12Z
dc.date.issued2008
dc.identifierJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM Volume: 851 Issue: 1-3 Pages: 121-126 Published: FEB 28 2008
dc.identifier0166-1280
dc.identifier10.1016/j.theochem.2007.11.004
dc.identifierhttps://repositorio.uchile.cl/handle/2250/118965
dc.description.abstractModel compounds are used to study the metallophilic attraction between gold and thallium atoms. Ab initio calculations on dimers and tetramers in different distributions of the minimal units are analyzed. An attraction is found for all models and there is a reasonable agreement between the experimental and theoretical geometries at the HF and MP2 levels.
dc.languageen
dc.publisherELSEVIER
dc.subjectAB-INITIO
dc.titleTheoretical study of the aggregation of d(10)-s(2) Au(I)-Tl(I) complexes in extended unsupported chains
dc.typeArtículo de revista


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