Orbital Localization Procedure Based On The Topological Analysis Of The Electron Localization Function

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

Santiago de Chile

Congreso; Tenth Triennial Congress Of The World Association Of Theoretical And Computational Chemists (Watoc-2014); 2014

World Association Of Theoretical And Computational Chemists

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 arising from the topological analysis of the electron localization function (ELF). It combines the chemically intuitive information obtained from the traditional ELF analysis with the flexibility and generality of canonical molecular orbital theory. 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. References: [1] O.B. Oña, D.R. Alcoba, W. Tiznado, A. Torre, L. Lain, Int. J. Quantum Chem. 113 (2013)  1401; [2] O.B. Oña, D.R. Alcoba, A. Torre, L. Lain, J.J. Torres-Vega, W. Tiznado, J. Phys. Chem. A 117 (2013) 12953.