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Abstract:

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.

Registro:

Documento: Artículo
Título:Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study
Autor:Fernández, F.M.; Alcoba, D.R.; Oña, O.B.; Torre, A.; Lain, L.
Filiación:División Química Teórica, INIFTA (UNLP, CCT La Plata-CONICET), Blvd. 113 S/N, Sucursal 4 Casilla de Correo 16, La Plata, 1900, Argentina
Departamento de Física, Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires, 1428, Argentina
Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, Buenos Aires, 1428, Argentina
Departamento de Química Física, Universidad del País Vasco. Apdo. 644, Bilbao, 48080, Spain
Palabras clave:Coordinate scaling; Electronic densities; Hamiltonians with fractional nuclear charges; Symmetry breaking
Año:2014
Volumen:53
Número:1
Página de inicio:236
Página de fin:249
DOI: http://dx.doi.org/10.1007/s10910-014-0424-z
Título revista:Journal of Mathematical Chemistry
Título revista abreviado:J. Math. Chem.
ISSN:02599791
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02599791_v53_n1_p236_Fernandez

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Citas:

---------- APA ----------
Fernández, F.M., Alcoba, D.R., Oña, O.B., Torre, A. & Lain, L. (2014) . Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study. Journal of Mathematical Chemistry, 53(1), 236-249.
http://dx.doi.org/10.1007/s10910-014-0424-z
---------- CHICAGO ----------
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" . Journal of Mathematical Chemistry 53, no. 1 (2014) : 236-249.
http://dx.doi.org/10.1007/s10910-014-0424-z
---------- MLA ----------
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" . Journal of Mathematical Chemistry, vol. 53, no. 1, 2014, pp. 236-249.
http://dx.doi.org/10.1007/s10910-014-0424-z
---------- VANCOUVER ----------
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. J. Math. Chem. 2014;53(1):236-249.
http://dx.doi.org/10.1007/s10910-014-0424-z