Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study

This work reports an extension of the recent study on changes of electronic structures in systems possessing nuclei with fractional charges (Cohen and Mori-Sánchez in J Chem Phys 140:044110, 2014). Using the simple Hückel framework we show that the introduction of fractional charges in molecular sys...

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Autores principales:	Fernández, F.M., Alcoba, D.R., Oña, O.B., Torre, A., Lain, L.
Formato:	JOUR
Materias:	Coordinate scaling Electronic densities Hamiltonians with fractional nuclear charges Symmetry breaking
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_02599791_v53_n1_p236_Fernandez
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_02599791_v53_n1_p236_Fernandez
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spelling	todo:paper_02599791_v53_n1_p236_Fernandez2023-10-03T15:11:45Z Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study Fernández, F.M. Alcoba, D.R. Oña, O.B. Torre, A. Lain, L. Coordinate scaling Electronic densities Hamiltonians with fractional nuclear charges Symmetry breaking This work reports an extension of the recent study on changes of electronic structures in systems possessing nuclei with fractional charges (Cohen and Mori-Sánchez in J Chem Phys 140:044110, 2014). Using the simple Hückel framework we show that the introduction of fractional charges in molecular systems causes a symmetry breaking which leads to strong changes in the electronic densities respect to their counterpart conventional systems with integer nuclear charges. Numerical determinations in simple one- and two-electron systems within this model are qualitatively compared with the results arising from the full configuration interaction method. The described procedure allows to study ground and excited states as well as the dissociation products when the bond lengths of the molecules are stretched. © 2014, Springer International Publishing Switzerland. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_02599791_v53_n1_p236_Fernandez
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Coordinate scaling Electronic densities Hamiltonians with fractional nuclear charges Symmetry breaking
spellingShingle	Coordinate scaling Electronic densities Hamiltonians with fractional nuclear charges Symmetry breaking Fernández, F.M. Alcoba, D.R. Oña, O.B. Torre, A. Lain, L. Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study
topic_facet	Coordinate scaling Electronic densities Hamiltonians with fractional nuclear charges Symmetry breaking
description	This work reports an extension of the recent study on changes of electronic structures in systems possessing nuclei with fractional charges (Cohen and Mori-Sánchez in J Chem Phys 140:044110, 2014). Using the simple Hückel framework we show that the introduction of fractional charges in molecular systems causes a symmetry breaking which leads to strong changes in the electronic densities respect to their counterpart conventional systems with integer nuclear charges. Numerical determinations in simple one- and two-electron systems within this model are qualitatively compared with the results arising from the full configuration interaction method. The described procedure allows to study ground and excited states as well as the dissociation products when the bond lengths of the molecules are stretched. © 2014, Springer International Publishing Switzerland.
format	JOUR
author	Fernández, F.M. Alcoba, D.R. Oña, O.B. Torre, A. Lain, L.
author_facet	Fernández, F.M. Alcoba, D.R. Oña, O.B. Torre, A. Lain, L.
author_sort	Fernández, F.M.
title	Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study
title_short	Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study
title_full	Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study
title_fullStr	Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study
title_full_unstemmed	Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study
title_sort	electronic densities in systems with fractionally charged nuclei: a symmetry breaking study
url	http://hdl.handle.net/20.500.12110/paper_02599791_v53_n1_p236_Fernandez
work_keys_str_mv	AT fernandezfm electronicdensitiesinsystemswithfractionallychargednucleiasymmetrybreakingstudy AT alcobadr electronicdensitiesinsystemswithfractionallychargednucleiasymmetrybreakingstudy AT onaob electronicdensitiesinsystemswithfractionallychargednucleiasymmetrybreakingstudy AT torrea electronicdensitiesinsystemswithfractionallychargednucleiasymmetrybreakingstudy AT lainl electronicdensitiesinsystemswithfractionallychargednucleiasymmetrybreakingstudy
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Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study

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