Examinando por Autor "Chamorro, E. (UNAB)"

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    A complementary view to the bonding pattern in the N5 +cation an electron localization function and local temperature analysis
    (Sociedad Chilena de Química, 2003) Chamorro, E. (UNAB)
    The electron localization function (ELF), a local measure of the Pauli repulsion effect, and the local Kohn-Sham temperature analysis, which is defined within the framework of a local thermodynamics description of density functional theory, have been used to explore the bonding characteristics in the open chain N5+ cation. It is found that both the ELF and local temperature maps depict uniquely the regions of pair localizations, yielding a description of bonding which agrees and complements previous techniques of analysis. Particularly, the three-center four-electron interaction in the NNN terminal atoms of N5+ and the contribution of terminal triple bonds to the bonding nature of the cation have been characterized in detail from the electron fluctuation among ELF basins populations. The features of bonding in terms of the local kinetic energy analysis have been visualized directly from the analysis of local temperature map.