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Abstract:

Very recently, we have shown the suitability to combine the G-particle-hole Hypervirial (GHV) equation method (Alcoba et al. in Int J Quantum Chem 109:3178, 2009) with the Hermitian Operator (HO) method (Bouten et al. in Nucl Phys A 202:127, 1973) for computing various energy differences of an electronic system spectrum (Valdemoro et al. in J Math Chem 50:492, 2012). The purpose of this paper is to extend our preliminary studies by applying the combined GHV-HO method to obtain the set of ground and low-lying excited states potential energy curves of several selected electronic systems. The calculations confirm the reliability of the method. © 2012 Springer Science+Business Media, LLC.

Registro:

Documento: Artículo
Título:Drawing information from the ground state G-particle-hole matrix to study electronic excited states
Autor:Alcoba, D.R.; Oña, O.B.; Valdemoro, C.; Tel, L.M.; Massaccesi, G.E.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de La Plata, CCT La Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, Diag. 113 y 64 (S/N), Sucursal 4, CC 16, 1900 La Plata, Argentina
Instituto de Física Fundamental, Consejo Superior de Investigaciones Científicas, Serrano 123, 28006 Madrid, Spain
Departamento de Química Física, Facultad de Ciencias, Universidad de Salamanca, 3708 Salamanca, Spain
Departamento de Ciencias Exactas, Ciclo Básico Común, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Palabras clave:Electronic correlation effects; Excited states; G-particle-hole matrix; Hermitian operator method; Hypervirial of the G-particle-hole matrix; Reduced density matrix
Año:2012
Volumen:50
Número:9
Página de inicio:2478
Página de fin:2491
DOI: http://dx.doi.org/10.1007/s10910-012-0044-4
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_v50_n9_p2478_Alcoba

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Citas:

---------- APA ----------
Alcoba, D.R., Oña, O.B., Valdemoro, C., Tel, L.M. & Massaccesi, G.E. (2012) . Drawing information from the ground state G-particle-hole matrix to study electronic excited states. Journal of Mathematical Chemistry, 50(9), 2478-2491.
http://dx.doi.org/10.1007/s10910-012-0044-4
---------- CHICAGO ----------
Alcoba, D.R., Oña, O.B., Valdemoro, C., Tel, L.M., Massaccesi, G.E. "Drawing information from the ground state G-particle-hole matrix to study electronic excited states" . Journal of Mathematical Chemistry 50, no. 9 (2012) : 2478-2491.
http://dx.doi.org/10.1007/s10910-012-0044-4
---------- MLA ----------
Alcoba, D.R., Oña, O.B., Valdemoro, C., Tel, L.M., Massaccesi, G.E. "Drawing information from the ground state G-particle-hole matrix to study electronic excited states" . Journal of Mathematical Chemistry, vol. 50, no. 9, 2012, pp. 2478-2491.
http://dx.doi.org/10.1007/s10910-012-0044-4
---------- VANCOUVER ----------
Alcoba, D.R., Oña, O.B., Valdemoro, C., Tel, L.M., Massaccesi, G.E. Drawing information from the ground state G-particle-hole matrix to study electronic excited states. J. Math. Chem. 2012;50(9):2478-2491.
http://dx.doi.org/10.1007/s10910-012-0044-4