A COMPLEMENTARY VIEW TO THE BONDING PATTERN IN THE N5+ CATION: AN ELECTRON LOCALIZATION FUNCTION AND LOCAL TEMPERATURE ANALYSIS

A COMPLEMENTARY VIEW TO THE BONDING PATTERN IN THE N5+ CATION: AN ELECTRON LOCALIZATION FUNCTION AND LOCAL TEMPERATURE ANALYSIS

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 th...

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Autor principal: Chamorro,E
Lenguaje:English
Publicado: Sociedad Chilena de Química 2003
Acceso en línea:http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400010
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spelling oai:scielo:S0717-970720030004000102004-04-26A COMPLEMENTARY VIEW TO THE BONDING PATTERN IN THE N5+ CATION: AN ELECTRON LOCALIZATION FUNCTION AND LOCAL TEMPERATURE ANALYSISChamorro,EThe 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 mapinfo:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.48 n.4 20032003-12-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400010en10.4067/S0717-97072003000400010
institution Scielo Chile
collection Scielo Chile
language English
description 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
author Chamorro,E
spellingShingle Chamorro,E
A COMPLEMENTARY VIEW TO THE BONDING PATTERN IN THE N5+ CATION: AN ELECTRON LOCALIZATION FUNCTION AND LOCAL TEMPERATURE ANALYSIS
author_facet Chamorro,E
author_sort Chamorro,E
title A COMPLEMENTARY VIEW TO THE BONDING PATTERN IN THE N5+ CATION: AN ELECTRON LOCALIZATION FUNCTION AND LOCAL TEMPERATURE ANALYSIS
title_short A COMPLEMENTARY VIEW TO THE BONDING PATTERN IN THE N5+ CATION: AN ELECTRON LOCALIZATION FUNCTION AND LOCAL TEMPERATURE ANALYSIS
title_full A COMPLEMENTARY VIEW TO THE BONDING PATTERN IN THE N5+ CATION: AN ELECTRON LOCALIZATION FUNCTION AND LOCAL TEMPERATURE ANALYSIS
title_fullStr A COMPLEMENTARY VIEW TO THE BONDING PATTERN IN THE N5+ CATION: AN ELECTRON LOCALIZATION FUNCTION AND LOCAL TEMPERATURE ANALYSIS
title_full_unstemmed A COMPLEMENTARY VIEW TO THE BONDING PATTERN IN THE N5+ CATION: AN ELECTRON LOCALIZATION FUNCTION AND LOCAL TEMPERATURE ANALYSIS
title_sort complementary view to the bonding pattern in the n5+ cation: an electron localization function and local temperature analysis
publisher Sociedad Chilena de Química
publishDate 2003
url http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400010
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