Artículo
Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study
Fernández, Francisco Marcelo
; Alcoba, Diego Ricardo
; Oña, Ofelia Beatriz
; Torre, Alicia; Lain, Luis
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Fecha de publicación:
01/2015
Editorial:
Springer
Revista:
Journal Of Mathematical Chemistry
ISSN:
0259-9791
e-ISSN:
1572-8897
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
This work reports an extension of the recent study on changes of electronic structures in systems possessing nuclei with fractional charges (Cohen and MoriSánchez 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.
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Articulos(IFIBA)
Articulos de INST.DE FISICA DE BUENOS AIRES
Articulos de INST.DE FISICA DE BUENOS AIRES
Citación
Fernández, Francisco Marcelo; Alcoba, Diego Ricardo; Oña, Ofelia Beatriz; Torre, Alicia; Lain, Luis; Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study; Springer; Journal Of Mathematical Chemistry; 53; 1; 1-2015; 236-249
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