Abstract:
High accuracy energies of low-lying excited states, in molecular systems, have been determined by means of a procedure which combines the G-particle-hole hypervirial (GHV) equation method (Alcoba et al. in Int J Quantum Chem 109:3178, 2009) and the Hermitian operator (HO) one (Bouten et al. in Nucl Phys A 202:127, 1973). This work reports a suitable strategy to introduce the point group symmetry within the framework of the combined GHV-HO method, which leads to an improvement of the computational efficiency. The resulting symmetry-adapted formulation has been applied to illustrate the computer timings and the hardware requirements in selected chemical systems of several geometries. The new formulation is used to study the low-lying excited states torsional potentials in the ethylene molecule. © 2014 Springer International Publishing Switzerland.
Registro:
Documento: |
Artículo
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Título: | Symmetry-adapted formulation of the combined G-particle-hole hypervirial equation and Hermitian operator method |
Autor: | Alcoba, D.R.; Massaccesi, G.E.; Oña, O.B.; Torres-Vega, J.J.; Lain, L.; Torre, A. |
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 Departamento de Ciencias Exactas, Ciclo Básico Común, Universidad de Buenos Aires, 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 Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, Av. República 275, Santiago de Chile, Chile Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, E-48080 Bilbao, Spain
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Palabras clave: | G-particle-hole matrix; Hermitian operator method; Hypervirial of the G-particle-hole operator; Point group symmetry; Reduced density matrix |
Año: | 2014
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Volumen: | 52
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Número: | 7
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Página de inicio: | 1794
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Página de fin: | 1806
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DOI: |
http://dx.doi.org/10.1007/s10910-014-0346-9 |
Título revista: | Journal of Mathematical Chemistry
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Título revista abreviado: | J. Math. Chem.
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ISSN: | 02599791
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Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02599791_v52_n7_p1794_Alcoba |
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Citas:
---------- APA ----------
Alcoba, D.R., Massaccesi, G.E., Oña, O.B., Torres-Vega, J.J., Lain, L. & Torre, A.
(2014)
. Symmetry-adapted formulation of the combined G-particle-hole hypervirial equation and Hermitian operator method. Journal of Mathematical Chemistry, 52(7), 1794-1806.
http://dx.doi.org/10.1007/s10910-014-0346-9---------- CHICAGO ----------
Alcoba, D.R., Massaccesi, G.E., Oña, O.B., Torres-Vega, J.J., Lain, L., Torre, A.
"Symmetry-adapted formulation of the combined G-particle-hole hypervirial equation and Hermitian operator method"
. Journal of Mathematical Chemistry 52, no. 7
(2014) : 1794-1806.
http://dx.doi.org/10.1007/s10910-014-0346-9---------- MLA ----------
Alcoba, D.R., Massaccesi, G.E., Oña, O.B., Torres-Vega, J.J., Lain, L., Torre, A.
"Symmetry-adapted formulation of the combined G-particle-hole hypervirial equation and Hermitian operator method"
. Journal of Mathematical Chemistry, vol. 52, no. 7, 2014, pp. 1794-1806.
http://dx.doi.org/10.1007/s10910-014-0346-9---------- VANCOUVER ----------
Alcoba, D.R., Massaccesi, G.E., Oña, O.B., Torres-Vega, J.J., Lain, L., Torre, A. Symmetry-adapted formulation of the combined G-particle-hole hypervirial equation and Hermitian operator method. J. Math. Chem. 2014;52(7):1794-1806.
http://dx.doi.org/10.1007/s10910-014-0346-9