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Determination of three-center bond indices from population analyses: a fuzzy atom treatment
Alicia Torre1, Diego R Alcoba, Luis Lain
1Departamento de Química Física, Facultad de Ciencias, Universidad del País Vasco, Apdo. 644, E-48080, Bilbao, Spain. qfptogaa@lg.ehu.es
Abstract:
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.
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