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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
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
Palabras clave:G-particle-hole matrix; Hermitian operator method; Hypervirial of the G-particle-hole operator; Point group symmetry; Reduced density matrix
Año:2014
Volumen:52
Número:7
Página de inicio:1794
Página de fin:1806
DOI: http://dx.doi.org/10.1007/s10910-014-0346-9
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_v52_n7_p1794_Alcoba

Referencias:

  • Davidson, E.R., (1976) Reduced Density Matrices in Quantum Chemistry, , New York: Academic Press
  • Coleman, A.J., Yukalov, V.I., (2000) Reduced Density Matrices: Coulson's Challenge, , New York: Springer
  • (1968) Reduced Density Matrices with Applications to Physical and Chemical Systems, , eds. by A. J. Coleman, R. M. Erdahl. Queen's Papers on Pure and Applied Mathematics-No. 11 (Queen's University, Kingston, ON
  • (1974) Reduced Density Matrices with Applications to Physical and Chemical Systems II, , eds. by R. M. Erdahl. Queen's Papers on Pure and Applied Mathematics-No. 40 (Queen's University, Kingston, ON
  • Density Matrices and Density Functionals (1987) Proceedings of the A. J. Coleman Symposium, , eds. by R. M. Erdahl, V. Smith Kingston, ON, 1985 (Reidel, Dordrecht
  • (2000) Many-electron Densities and Reduced Density Matrices, , ed. by J. Cioslowski (Kluwer, Dordrecht
  • Reduced-Density-matrix Mechanics with Applications to Many-electron Atoms and Molecules Adv. Chem. Phys., 134. , ed. by D. A. Mazziotti, (Wiley, New York, 2007) and references therein
  • Mazziotti, D.A., (2012) Chem. Rev., 112, p. 244. , and references therein
  • Alcoba, D.R., Valdemoro, C., Tel, L.M., Pérez-Romero, E., (2009) Int. J. Quantum Chem., 109, p. 3178
  • Valdemoro, C., Alcoba, D.R., Tel, L.M., Pérez-Romero, E., (2009) Int. J. Quantum Chem., 109, p. 2622
  • Alcoba, D.R., Tel, L.M., Pérez-Romero, E., Valdemoro, C., (2011) Int. J. Quantum Chem., 111, p. 937
  • Alcoba, D.R., Valdemoro, C., Tel, L.M., Pérez-Romero, E., Oña, O., (2011) J. Phys. Chem. A, 115, p. 2599
  • Valdemoro, C., Alcoba, D.R., Oña, O.B., Tel, L.M., Pérez-Romero, E., Oliva, J.M., (2012) Chem. Phys., 399, p. 59
  • Valdemoro, C., Alcoba, D.R., Tel, L.M., Pérez-Romero, E., (2011) Int. J. Quantum Chem., 111, p. 245
  • Alcoba, D.R., Valdemoro, C., Tel, L.M., (2013) Comput. Theor. Chem., 1003, p. 55
  • Bouten, M., van Leuven, P., Mihailovich, M.V., Rosina, M., (1973) Nucl. Phys. A, 202, p. 127
  • Bouten, M., van Leuven, P., Mihailovich, M.V., Rosina, M., (1974) Nucl. Phys. A, 221, p. 173
  • Valdemoro, C., Alcoba, D.R., Oña, O.B., Tel, L.M., Pérez-Romero, E., (2012) J. Math. Chem., 50, p. 492
  • Valdemoro, C., Alcoba, D.R., Tel, L.M., (2012) Int. J. Quantum Chem., 112, p. 2965
  • Alcoba, D.R., Oña, O.B., Valdemoro, C., Tel, L.M., Massaccesi, G.E., (2012) J. Math. Chem., 50, p. 2478
  • Massaccesi, G.E., Alcoba, D.R., Oña, O.B., (2012) J. Math. Chem., 50, p. 2155
  • Surjan, P.R., (1989) Second Quantized Approach to Quantum Chemistry: An Elementary Introduction, , Berlin: Springer
  • Garrod, C., Percus, J.K., (1964) J. Math. Phys., 5, p. 1756
  • Mihailovic, M.V., Rosina, M., (1969) Nucl. Phys. A, 130, p. 386
  • Alcoba, D.R., Valdemoro, C., (2001) Phys. Rev. A, 64, p. 062105
  • Colmenero, F., Pérez Del Valle, C., Valdemoro, C., (1993) Phys. Rev. A, 47, p. 971
  • Nakatsuji, H., Yasuda, K., (1996) Phys. Rev. Lett., 76, p. 1039
  • Mazziotti, D., (1999) Phys. Rev. A, 60, p. 3618
  • Valdemoro, C., Tel, L.M., Pérez-Romero, E.P., (2000) Many-electron Densities and Density Matrices, , ed. by J. Cioslowski (Kluwer, Boston
  • Tel, L.M., Pérez-Romero, E., Casquero, F.J., Valdemoro, C., (2003) Phys. Rev. A, 67, p. 052504
  • (2006) NIST Computational Chemistry Comparison and Benchmark Database, , http://srdata.nist.gov/cccbdb, ed. by R. D. Johnson III. NIST Standard Reference Database No. 101 (National Institute of Standard and Technology
  • Crawford, T.D., Sherrill, C.D., Valeev, E.F., Fermann, J.T., King, R.A., Leininger, M.L., Brown, S.T., Allen, W.D., (2007) J. Comput. Chem., 28, p. 1610
  • Merer, A.J., Mulliken, R.S., (1969) Chem. Rev., 69, p. 639
  • Colmenero, F., Valdemoro, C., (1994) Int. J. Quantum Chem., 51, p. 369
  • Mazziotti, D.A., (1998) Phys. Rev. A, 57, p. 4219
  • Valdemoro, C., Tel, L.M., Pérez-Romero, E., Torre, A., (2001) J. Mol. Struct. (Theochem), 537, p. 1
  • Alcoba, D.R., Casquero, F.J., Tel, L.M., Pérez-Romero, E., Valdemoro, C., (2005) Int. J. Quantum Chem., 102, p. 620
  • Szekeres, Z., Szabados, A., Kállay, M., Surjan, P.R., (2001) Phys. Chem. Chem. Phys., 3, p. 696
  • Mazziotti, D.A., (2003) Phys. Rev. A, 68, p. 052501
  • Farnum, J.D., Mazziotti, D.A., (2004) Chem. Phys. Lett., 400, p. 90
  • Simons, J., (2005) Adv. Quantum Chem., 50, p. 213. , and references therein
  • Vanfleteren, D., van Neck, P.D., Ayers, P.W., Morrison, R.C., Bultinck, P., (2009) J. Chem. Phys., 130, p. 194104
  • van Aggelen, H., Verstichel, B., Acke, G., Degroote, M., Bultinck, P., Ayers, P.W., van Neck, D., (2013) Comput. Theor. Chem, 1003, p. 50

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