Navegar

Colección

Datos Estadísticas

Artículo

La versión final de este artículo es de uso interno. El editor solo permite incluir en el repositorio el artículo en su versión post-print. Por favor, si usted la posee enviela a
Consulte el artículo en la página del editor
Consulte la política de Acceso Abierto del editor

Abstract:

This work describes the derivation of simple relationships between the density matrix of effectively unpaired electrons and the spin-density matrix in N-electron systems. The link between both devices turns out to be the one-electron matrix arising from the diagonal contraction of the cumulant matrix corresponding to the second-order reduced density matrix. We study some features of this contracted matrix, showing its usefulness to describe the electronic correlation. Numerical determinations performed in selected systems with different spin symmetries confirm the theoretical predictions. © 2010 Springer-Verlag.

Registro:

Documento: Artículo
Título:A study of the relationships between unpaired electron density, spin-density and cumulant matrices
Autor:Lain, L.; Torre, A.; Alcoba, D.R.; Bochicchio, R.C.
Filiación:Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País, Vasco. Apdo. 644, 48080 Bilbao, Spain
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Consejo Nacional de Investigaciones Cientificas y Técnicas, Ciudad Universitaria, Instituto de Física de Buenos Aires, 1428 Buenos Aires, Argentina
Palabras clave:Cumulant matrices; Electron correlation; Reduced density matrices
Año:2011
Volumen:128
Número:4
Página de inicio:405
Página de fin:410
DOI: http://dx.doi.org/10.1007/s00214-010-0795-6
Título revista:Theoretical Chemistry Accounts
Título revista abreviado:Theor. Chem. Acc.
ISSN:1432881X
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v128_n4_p405_Lain

Referencias:

  • Takatsuka, K., Fueno, T., Yamaguchi, K., (1978) Theor Chim Acta, 48, p. 175
  • Takatsuka, K., Fueno, T., (1978) J Chem Phys, 69, p. 661
  • Bochicchio, R.C., (1991) J Mol Struct (Theochem), 228, p. 209
  • Bochicchio, R.C., (1998) J Mol Struct (Theochem), 429, p. 229
  • Lain, L., Torre, A., Bochicchio, R.C., Ponec, R., (2001) Chem Phys Lett, 346, p. 283
  • Bochicchio, R.C., Lain, L., Torre, A., (2003) Chem Phys Lett, 375, p. 45
  • Torre, A., Lain, L., Bochicchio, R., (2003) J Phys Chem A, 107, p. 127
  • Staroverov, V.N., Davidson, E.R., (2000) Chem Phys Lett, 330, p. 161
  • Staroverov, V.N., Davidson, E.R., (2000) J Am Chem Soc, 122, p. 186
  • Davidson, E.R., Clark, A.E., (2007) Phys Chem Chem Phys, 9, p. 1881
  • Bochicchio, R., Lain, L., Torre, A., (2003) J Comput Chem, 24, p. 1902
  • Lain, L., Torre, A., Bochicchio, R., (2004) J Phys Chem A, 108, p. 4132
  • Torre, A., Alcoba, D.R., Lain, L., Bochicchio, R.C., (2005) J Phys Chem A, 109, p. 6587
  • Head-Gordon, M., (2003) Chem Phys Lett, 372, p. 508
  • Proynov, E.I., (2006) J Mol Struct (Theochem), 762, p. 159
  • Alcoba, D.R., Bochicchio, R.C., Lain, L., Torre, A., (2006) Chem Phys Lett, 429, p. 286
  • Mazziotti, D.A., (1998) Chem Phys Lett, 289, p. 419
  • Kutzelnigg, W., Mukherjee, D., (1997) J Chem Phys, 107, p. 432
  • Kutzelnigg, W., Mukherjee, D., (1999) J Chem Phys, 110, p. 2800
  • Mazziotti, D.A., (2000) Chem Phys Lett, 326, p. 212
  • Harris, F.E., (2002) Int J Quantum Chem, 90, p. 105
  • Nooijen, M., Wladyslawski, M., Hazra, A., (2003) J Chem Phys, 118, p. 4832
  • Herbert, J.M., (2007) Int J Quantum Chem, 107, p. 703
  • Harriman, J.E., (2007) Phys Rev A, 75, p. 032513
  • Mazziotti, D.A., (2007) Advances in chemical physics, 134. , (ed). Wiley, New York. See also references therein
  • Bochicchio, R.C., Lain, L., Torre, A., (2003) Chem Phys Lett, 374, p. 567
  • Alcoba, D.R., Bochicchio, R.C., Lain, L., Torre, A., (2008) Phys Chem Chem Phys, 10, p. 5144
  • Vyboishchikov, S.F., Salvador, P., (2006) Chem Phys Lett, 430, p. 204
  • Alcoba, D.R., Torre, A., Lain, L., Bochicchio, R.C., (2007) J Chem Phys, 127, p. 104110
  • Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C., (2009) Chem Phys Lett, 470, p. 136
  • Torre, A., Alcoba, D.R., Lain, L., Bochicchio, R.C., (2010) J Phys Chem A, 114, p. 2344
  • Kutnelnigg, W., Mukherjee, D., (2002) J Chem Phys, 116, p. 4787
  • Lain, L., Torre, A., Bochicchio, R., (2002) J Chem Phys, 117, p. 5497
  • Lain, L., Torre, A., Alcoba, D.R., Bochicchio, R.C., (2009) Chem Phys Lett, 476, p. 101
  • Staroverov, V.N., Davidson, E., (2000) Int J Quantum Chem, 77, p. 651
  • Pauncz, R., (1979) Spin Eigenfunctions -Construction and Use-, , New York: Plenum Press
  • Schmidt, M.W., Baldridge, K.K., Boatz, J.A., Elbert, S.T., Gordon, M.S., Jensen, J.H., Koseki, S., Montgomery, J.A., (1993) J. Comput Chem, 14, p. 1347
  • Luzanov, A.V., Zhikol, O.A., (2005) Int J Quantum Chem, 104, p. 167
  • Alcoba, D.R., Bochicchio, R.C., Torre, A., Lain, L., to be published

Citas:

---------- APA ----------
Lain, L., Torre, A., Alcoba, D.R. & Bochicchio, R.C. (2011) . A study of the relationships between unpaired electron density, spin-density and cumulant matrices. Theoretical Chemistry Accounts, 128(4), 405-410.
http://dx.doi.org/10.1007/s00214-010-0795-6
---------- CHICAGO ----------
Lain, L., Torre, A., Alcoba, D.R., Bochicchio, R.C. "A study of the relationships between unpaired electron density, spin-density and cumulant matrices" . Theoretical Chemistry Accounts 128, no. 4 (2011) : 405-410.
http://dx.doi.org/10.1007/s00214-010-0795-6
---------- MLA ----------
Lain, L., Torre, A., Alcoba, D.R., Bochicchio, R.C. "A study of the relationships between unpaired electron density, spin-density and cumulant matrices" . Theoretical Chemistry Accounts, vol. 128, no. 4, 2011, pp. 405-410.
http://dx.doi.org/10.1007/s00214-010-0795-6
---------- VANCOUVER ----------
Lain, L., Torre, A., Alcoba, D.R., Bochicchio, R.C. A study of the relationships between unpaired electron density, spin-density and cumulant matrices. Theor. Chem. Acc. 2011;128(4):405-410.
http://dx.doi.org/10.1007/s00214-010-0795-6