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 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.
Torre
Alicia
A
Departamento de Química Física, Facultad de Ciencias, Universidad del País Vasco, Apdo. 644, E-48080, Bilbao, Spain. qfptogaa@lg.ehu.es
Alcoba
Diego R
DR
Lain
Luis
L
Bochicchio
Roberto C
RC