A complementary view to the bonding pattern in the N5 +cation an electron localization function and local temperature analysis
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Fecha
2003
Autores
Profesor/a Guía
Facultad/escuela
Idioma
es
Título de la revista
ISSN de la revista
Título del volumen
Editor
Sociedad Chilena de Química
Nombre de Curso
Licencia CC
Licencia CC
Resumen
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.
Notas
Indexación: Scielo
Palabras clave
Química, Electrón, ELF, Función de localización de electrones, Pauli repulsion effect, Efecto de repulsión, Kohn-Sham temperature analysis, Análisis de temperatura
Citación
Journal of the Chilean Chemical Society, vol. 48, n° 4 , pp. 63-67, 2003.