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Abstract:

Through the use of an important property of a fourth-order correlation matrix previously reported (Valdemoro, C.; Tel, L. M.; Alcoba, D. R.; Perez-Romero, E.; Casquero, F. J. Int J Quantum Chem 2002, 90, 1555; Alcoba, D. R.; Valdemoro, C. Phys Rev A 2001, 64, 062105) four new equivalent forms of the second-order contracted Schrödinger equation (2-CSE) are obtained. The role played by the energy terms involving these correlation matrices is crucial in the solution of these equations. The relations linking the Hermitian (Yasuda, K. Phys Rev A 1999, 59, 4133) and antiHermitian parts (Mazziotti, D. A. Phys Rev Lett 2006, 97, 142002) of the 2-CSE with these correlation energy terms are analyzed in detail. A discussion of the second-order hypervirial condition is also given here. © 2008 Wiley Periodicals, Inc.

Registro:

Documento: Artículo
Título:Four new forms of the contracted Schrödinger equation and their connection with the second-order hypervirial condition
Autor:Valdemoro, C.; Tel, L.M.; Pérez-Romero, E.; Alcoba, D.R.
Filiación:Instituto de Matemáticas y Física Fundamental, CSIC, Serrano 123, 28006 Madrid, Spain
Departamento de Química Física, Universidad de Salamanca, 37008 Salamanca, Spain
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Palabras clave:Antihermitian contracted Schrödinger equation; Contracted Schrödinger equation; Correlation matrix; Electronic correlation effects; Reduced density matrix; Activation energy; Correlation methods; Antihermitian contracted Schrödinger equation; Contracted Schrodinger equation; Correlation matrix; Electronic correlation effects; Reduced density matrix; Schrodinger equation
Año:2007
Volumen:108
Número:6
Página de inicio:1090
Página de fin:1096
DOI: http://dx.doi.org/10.1002/qua.21576
Título revista:International Journal of Quantum Chemistry
Título revista abreviado:Int J Quantum Chem
ISSN:00207608
CODEN:IJQCB
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v108_n6_p1090_Valdemoro

Referencias:

  • Dirac, P.A.M., (1931) Proc Cambridge Philos Soc, 27, p. 240
  • Husimi, K., (1940) Proc Phys Soc Jpn, 22, p. 264
  • Mayer, J.E., (1955) Phys Rev, 100, p. 1579
  • Löwdin, P.O., (1955) Phys Rev, 97, p. 1474
  • McWeeny, R., (1955) Proc R Soc A, 235, p. 496
  • Coleman, A., (1963) J. Rev Mod Phys A, 45, p. 4462
  • Garrod, C., Percus, J.K., (1964) J Math Phys, 5, p. 1756
  • Davidson, E.R., (1976) Reduced Density Matrices in Quantum Chemistry, , Academic Press, London
  • (1985) Proceedings of the A. J. Coleman Symposium, , Erdahl, R, Smith, V, Eds, Kingston, Ontario, Reidel, Dordrecht
  • (2000) Many-Electron Densities and Reduced Density Matrices, , Cioslowsky, J, Ed, Kluwer: Boston
  • Coleman, A.J., Yukalov, V.I., (2000) Reduced Density Matrices: Coulson's Challenge, , Springer: New York
  • (2007) Adv Chem Phys, p. 134. , Mazziotti, D. A, Ed, Wiley: New York
  • Cohen, L., Frishberg, C., (1976) Phys Rev A, 13, p. 927
  • Cohen, L., Frishberg, C., (1976) J Chem Phys, 65, p. 4234
  • Nakatsuji, H., (1976) Phys Rev A, 14, p. 41
  • Valdemoro, C., (1983) Anales de Física A, 79, p. 98
  • Valdemoro, C., (1987) Proceedings of the A. J. Coleman Symposium, Kingston, Ontario, 1985, p. 275. , Erdahl, R, Smith, V, Eds, Reidel, Dordrecht
  • Colmenero, F., Perez del Valle, C., Valdemoro, C., (1993) Phys Rev A, 47, p. 971
  • Colmenero, F., Valdemoro, C., (1993) Phys Rev A, 47, p. 979
  • Valdemoro, C., (1992) Phys Rev A, 45, p. 4462
  • Colmenero, F., Valdemoro, C., (1994) Int J Quantum Chem, 51, p. 369
  • Nakatsuji, H., Yasuda, K., (1996) Phys Rev Lett, 76, p. 1039
  • Yasuda, K., Nakatsuji, H., (1997) Phys Rev A, 56, p. 2648
  • Nakatsuji, H., (2000) Many-Electron Densities and Reduced Density Matrices, , Cioslowsky, J, Ed, Kluwer: Dordrecht
  • Nakata, M., Ehara, M., Yasuda, K., Nakatsuji, H., (2000) J Chem Phys, 112, p. 8772
  • Mazziotti, D.A., (1998) Phys Rev A, 57, p. 4219
  • Mazziotti, D.A., (1998) Chem Phys Lett, 289, p. 419
  • Mazziotti, D.A., (1998) Int J Quantum Chem, 70, p. 557
  • Mazziotti, D.A., (1999) Phys Rev A, 60, p. 3618
  • Mazziotti, D.A., (2000) Chem Phys Lett, 326, p. 212
  • Herbert, J.M., Harriman, J.E., (2002) Phys Rev A, 65, p. 022511
  • Herbert, J.M., Harriman, J.E., (2002) J Chem Phys, 117, p. 7464
  • Yasuda, K., (1999) Phys Rev A, 59, p. 4133
  • Valdemoro, C.; Tel, L. M.; Alcoba, D. R.; Perez-Romero, E.; Casquero, F. J. Int J Quantum Chem 2002, 90, 1555; Alcoba, D.R., Valdemoro, C., (2001) Phys Rev A, 64, p. 062105
  • Valdemoro, C., Tel, L.M., Pérez-Romero, E., (1997) Adv Quantum Chem, 28, p. 33
  • Valdemoro, C., de Lara-Castells, M.P., Pérez-Romero, E., Tel, L.M., (1999) Adv Quantum Chem, 31, p. 37
  • Valdemoro, C., Tel, L.M., Perez-Romero, E., (2000) Phys Rev A, 61, p. 032507
  • Valdemoro, C., Tel, L.M., Pérez-Romero, E., (2000) Many-Electron Densities and Reduced Density Matrices, , Cioslowsky, J, Ed, Kluwer: Dordrecht
  • Valdemoro, C., Alcoba, D.R., Tel, L.M., (2003) Int J Quantum Chem, 93, p. 212
  • Alcoba, D.R., Casquero, F.J., Tel, L.M., Perez-Romero, E., Valdemoro, C., (2005) Int J Quantum Chem, 102, p. 620
  • Tel, L. M.; Pérez-Romero, E.; Valdemoro, C.; Casquero, F. J. Int J Quantum Chem 2001, 82, 131; Valdemoro, C., (2007) Adv Chem, 134, p. 121. , Phys, Mazziotti, D. A, Ed, Wiley: New York
  • Alcoba, D.R., (2007) Adv Chem, 134, p. 205. , Phys, Mazziotti, D. A, Ed, Wiley, New York
  • Alcoba, D.R., (2002) Phys Rev A, 65, p. 032519
  • Mazziotti, D.A., (2006) Phys Rev Lett, 97, p. 142002
  • Mazziotti, D.A., (2007) Phys Rev A, 75, p. 022505
  • Mazziotti, D.A., (2007) J Chem Phys, 126, p. 184101
  • Valdemoro, C., Tel, L.M., Alcoba, D.R., Pérez-Romero, E., (2007) Theor Chem Ace, 118, p. 503
  • Hirschfelder, J.O., (1960) J Chem Phys, 33, p. 1462
  • Epstein, S.T., (1974) The Variational Method in Quantum Chemistry, , Academic Press: New York
  • Aslangul, C., Constanciel, R., Daudel, R., Esnault, L., Ludefta, E.V., (1974) Int J Quantum Chem, 8, p. 499
  • Harriman, J.E., (1979) Phys Rev A, 19, p. 1893
  • Kutzelnigg, W., (1979) Chem Phys Lett, 64, p. 383
  • Kutzelnigg, W., Mukherjee, D., (2000) Chem Phys Lett, 317, p. 567
  • Fernández, F.M., Castro, E.A., (1981) Theor Chim Acta, 59, p. 87. , Berl
  • Esnault, L., (1974) Application du Formalisme des Opérateurs Densité Réduits à la Recherche des Fonctions d'Onde Atomiques et Moléculaires, , These Univ. Paris IV

Citas:

---------- APA ----------
Valdemoro, C., Tel, L.M., Pérez-Romero, E. & Alcoba, D.R. (2007) . Four new forms of the contracted Schrödinger equation and their connection with the second-order hypervirial condition. International Journal of Quantum Chemistry, 108(6), 1090-1096.
http://dx.doi.org/10.1002/qua.21576
---------- CHICAGO ----------
Valdemoro, C., Tel, L.M., Pérez-Romero, E., Alcoba, D.R. "Four new forms of the contracted Schrödinger equation and their connection with the second-order hypervirial condition" . International Journal of Quantum Chemistry 108, no. 6 (2007) : 1090-1096.
http://dx.doi.org/10.1002/qua.21576
---------- MLA ----------
Valdemoro, C., Tel, L.M., Pérez-Romero, E., Alcoba, D.R. "Four new forms of the contracted Schrödinger equation and their connection with the second-order hypervirial condition" . International Journal of Quantum Chemistry, vol. 108, no. 6, 2007, pp. 1090-1096.
http://dx.doi.org/10.1002/qua.21576
---------- VANCOUVER ----------
Valdemoro, C., Tel, L.M., Pérez-Romero, E., Alcoba, D.R. Four new forms of the contracted Schrödinger equation and their connection with the second-order hypervirial condition. Int J Quantum Chem. 2007;108(6):1090-1096.
http://dx.doi.org/10.1002/qua.21576