Theoretical Study of Lithium-Fluoride and Lithium-Chloride Ion Pairs in Aqueous Solution. An SCF-CNDO/2 Approach Including Continuum Solvent Effects

dc.creatorGómez Jeria, Juan
dc.creatorRenato R., Contreras
dc.date.accessioned2012-10-10T14:31:18Z
dc.date.available2012-10-10T14:31:18Z
dc.date.created2012-10-10T14:31:18Z
dc.date.issued1986-05-21
dc.identifierINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOL. 30, p. 581-590, 1986.
dc.identifier0020-7608
dc.identifierhttps://repositorio.uchile.cl/handle/2250/119567
dc.description.abstractSCF-CNDOI2 ealculations, including solvent effeets via an extended version of the Generalized Born Formula (GBF), have been performed for LiX(H20) speeies (n = 1,2; X = F, CI). Several minima in the free energy surfaee, representing intimate and solvent-separated ion pair struetures, have been analyzed. Qualitative results show a preferential stabilization of the intimate forms with respeet to the solvent-separated ones. The results are diseussed on the basis of a eonvenient partition of lhe total solute-solvent free energy. The interaetion of the ionie species with the bulk solvent negleeted in previous studies appears to be responsible for the preferential stability of the intimate forms.
dc.languageen
dc.publisherJohn Wiley & Sons, Ine.
dc.titleTheoretical Study of Lithium-Fluoride and Lithium-Chloride Ion Pairs in Aqueous Solution. An SCF-CNDO/2 Approach Including Continuum Solvent Effects
dc.typeArtículo de revista


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