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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Detalles Bibliográficos
Publicado: 2014
Materias:
Coordinate scaling
Electronic densities
Hamiltonians with fractional nuclear charges
Symmetry breaking
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02599791_v53_n1_p236_Fernandez
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 paper:paper_02599791_v53_n1_p236_Fernandez
record_format dspace
spelling paper:paper_02599791_v53_n1_p236_Fernandez2023-06-08T15:22:09Z Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study 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. 2014 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02599791_v53_n1_p236_Fernandez 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
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.
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
publishDate 2014
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02599791_v53_n1_p236_Fernandez
http://hdl.handle.net/20.500.12110/paper_02599791_v53_n1_p236_Fernandez
_version_ 1768541841565679616

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