APPLICATION OF AN ORBITAL LOCALIZATION TECHNIQUE BASED ON THE TOPOLOGICAL ANALYSIS OF THE ELECTRON LOCALIZATION FUNCTION

O.B. OÑA; D.R. ALCOBA; J.J. TORRES-VEGA; A. TORRE; L. LAIN; W. TIZNADO

Galpagos

Congreso; CONGRESO DE QUÍMICOS TEÓRICOS DE EXPRESIÓN LATINA; 2014

Universidad de San Francisco - Quito

In this work we present a new molecular orbital localization procedure [1, 2]. The approach is based on the decomposition of the overlap matrix in accordance with the partitioning of the three-dimensional physical space into basins with clear chemical meaning arising from the topological analysis of the electron localization function (ELF). Studies on benchmark molecules have shown excellent results in agreement with the genuine chemical expectations of the classical bonding paradigms exhibited by these systems. Applications on atomic clusters, including a family of planar boron clusters, and comparative analyses with adaptive natural density partitioning (AdNDP) are presented. Furthermore, in order to complement these studies, magnetically induced current-densities are analyzed to examine aromaticity and antiaromaticity of these systems. [1] Oña, O.B., Alcoba D.R., Tiznado, W., Torre A., and Lain L. Int. J. Quantum Chem. 2013. 113, 1401. [2] Oña, O.B., Alcoba, D.R., Torre, A., Lain, L., Torres-Vega, J.J., and Tiznado, W.J. Phys. Chem. A 2013. 117. 12953.