| Author | dc.contributor.author | Gómez Jeria, Juan | |
| Author | dc.contributor.author | Renato R., Contreras | es_CL |
| Admission date | dc.date.accessioned | 2012-10-10T14:31:18Z | |
| Available date | dc.date.available | 2012-10-10T14:31:18Z | |
| Publication date | dc.date.issued | 1986-05-21 | |
| Cita de ítem | dc.identifier.citation | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOL. 30, p. 581-590, 1986. | es_CL |
| Identifier | dc.identifier.issn | 0020-7608 | |
| Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/119567 | |
| Abstract | dc.description.abstract | SCF-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. | es_CL |
| Patrocinador | dc.description.sponsorship | This work has received financial support from University of Chile (DIB Projects
Q1759 and Q200l), and from Fondo Nacional de Ciencia (Projects 1075 and 5031).
Free computer time from SECI, University of Chile, is gratefully acknowledged. | es_CL |
| Lenguage | dc.language.iso | en | es_CL |
| Publisher | dc.publisher | John Wiley & Sons, Ine. | es_CL |
| Título | dc.title | Theoretical Study of Lithium-Fluoride and Lithium-Chloride Ion Pairs in Aqueous Solution. An SCF-CNDO/2 Approach Including Continuum Solvent Effects | es_CL |
| Document type | dc.type | Artículo de revista | |
