Determination of Three-Center Bond Indices from Population Analyses:  A Fuzzy Atom Treatment

This work proposes the use of the treatment referred to as fuzzy atoms to describe three-center bond indices within studies of electron population analysis. A simple manipulation of our algorithms reported previously for describing multicenter bondings enables us to introduce this methodology in our...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2005-07, Vol.109 (29), p.6587-6591
Main Authors: Torre, Alicia, Alcoba, Diego R, Lain, Luis, Bochicchio, Roberto C
Format: Article
Language:English
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Summary:This work proposes the use of the treatment referred to as fuzzy atoms to describe three-center bond indices within studies of electron population analysis. A simple manipulation of our algorithms reported previously for describing multicenter bondings enables us to introduce this methodology in our mathematical framework, providing suitable numerical determinations of three-center bond indices, two-center bond ones, and electron atomic populations. The results, obtained in selected systems, are discussed and compared to those arising from other procedures of population analysis.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp0520446