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 paper reports the derivation of a relationship between some elements of the cumulant matrix of the second-order reduced density matrix and the elements of the spin-density matrix. This relationship turns out to be very useful to determine local spins through the partitioning of the spin expectation value 〈S 2 〉 of an N-electron system. The procedure enables expression of both one- and two-center contributions only in terms of one-electron matrix elements, the elements of the spin-density matrix. We report numerical determinations of local spins in the Hilbert space of atomic orbitais in selected molecules and radicals in triplet and doublet states. © 2010 American Chemical Society.

Registro:

Documento: Artículo
Título:Relationships between cumulant and Spin-Density Matrices: Application to the decomposition of Spin
Autor:Torre, A.; Alcoba, D.R.; Lain, L.; Bochicchio, R.C.
Filiación:Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad Del País Vasco, Apdo. 644, E48080 Bilbao, Spain
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428, Buenos Aires, Argentina
Palabras clave:Cumulant matrices; Cumulants; Doublet state; Electron systems; Expectation values; Local spin; Matrix elements; Second-order reduced density; Spin densities; Gene expression; Quantum theory; Spin dynamics
Año:2010
Volumen:114
Número:6
Página de inicio:2344
Página de fin:2349
DOI: http://dx.doi.org/10.1021/jp9090848
Título revista:Journal of Physical Chemistry A
Título revista abreviado:J Phys Chem A
ISSN:10895639
CODEN:JPCAF
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v114_n6_p2344_Torre

Referencias:

  • Mazziotti, D.A., (1998) Chem. Phys. Lett., 289, p. 419
  • Kutzelnigg, W., Mukherjee, D., (1999) J. Chem. Phys., 110, p. 2800
  • Kutzelnigg, W., Mukherjee, D., (1997) J. Chem. Phys., 107, p. 432
  • 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
  • Reduced-Density-Matrix mechanics with applications to Many-Electron atoms and molecules (2007) Adv. Chem. Phys., 134. , Mazziotti, D. A., Ed.; Wiley: New York, and references therein
  • Weinberg, S., (1995) The Quantum Theory of Fields, , Cambridge University Press: Cambridge
  • Lain, L., Torre, A., Bochicchio, R.C., Ponec, R., (2001) Chem. Phys. Lett., 346, p. 283
  • Lain, L., Torre, A., Bochicchio, R., (2002) J. Chem. Phys., 117, p. 5497
  • Alcoba, D.R., Bochicchio, R.C., Lain, L., Torre, A., (2006) Chem. Phys. Lett., 429, p. 286
  • Lain, L., Torre, A., Alcoba, D.R., Bochicchio, R.C., (2009) Chem. Phys. Lett., 476, p. 101
  • Mulliken, R.S., (1955) J. Chem. Phys., 23, p. 1833
  • Bader, R.F.W., (1990) Atoms in Molecules: A Quantum Theory, , Oxford University Press: Oxford, UK, and references therein
  • Reed, A.E., Curtiss, L.A., Weinhold, F., (1988) Chem. Rev., 88, p. 899. , and references therein
  • Parrondo, R.M., Karafiloglou, P., Sánchez-Marcos, E., (1994) Int. J. Quantum Chem., 52, p. 1127
  • Karafiloglou, P., (2001) J. Phys. Chem. A, 105, p. 4524
  • Salvador, P., Mayer, I., (2004) J. Chem. Phys., 120, p. 5046
  • Alcoba, D.R., Torre, A., Lain, L., Bochicchio, R.C., (2005) J. Chem. Phys., 122, p. 074102
  • Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C., (2005) J. Chem. Phys., 123, p. 144113
  • Salvador, P., Mayer, I., (2007) J. Chem. Phys., 126, p. 234113
  • Imamura, Y., Takahashi, A., Nakai, H., (2007) J. Chem. Phys., 126, p. 034103
  • Alcoba, D.R., Torre, A., Lain, L., Bochicchio, R.C., (2007) J. Chem. Phys., 27, p. 104110
  • Alcoba, D.R., Torre, A., Bochicchio, R.C., Lain, L., (2007) Theor. Chem. Acc., 118, p. 827
  • Alcoba, D.R., Ona, O., Torre, A., Lain, L., Bochicchio, R.C., (2008) J. Phys. Chem. A, 112, p. 10023
  • Alcoba, D.R., Bochicchio, R.C., Lain, L., Torre, A., (2008) Phys. Chem. Chem. Phys., 10, p. 5144
  • Alcoba, D.R., Bochicchio, R.C., Lain, L., Torre, A., Progress in theoretical chemistry and physics (2008) Frontiers in Quantum Systems in Chemistry and Physics, 18. , Wilson, S., Grout, P. J., Mariani, J., Delgado-Barrio, G. Piecuch, P., Eds.; Springer: Dordrecht, The Netherlands
  • Clark, A.E., Davidson, E.R., (2001) J. Chem. Phys., 115, p. 7382
  • Davidson, E.R., Clark, A.E., (2002) Mol. Phys., 100, p. 373
  • Clark, A.E., Davidson, E.R., (2002) J. Phys. Chem. A, 106, p. 6890
  • Herrmann, C., Reiher, M., Hess, B.A., (2005) J. Chem. Phys., 122, p. 034102
  • Davidson, E.R., Clark, A.E., (2007) Phys. Chem. Chem. Phys., 9, p. 1881
  • Reiher, M., (2007) Faraday Discuss., 135, p. 97
  • Mayer, I., (2007) Chem. Phys. Lett., 440, p. 357
  • Podewitz, M., Herrmann, C., Malassa, A., Westerhausen, M., Reiher, M., (2008) Chem. Phys. Lett., 451, p. 301
  • Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C., (2009) Chem. Phys. Lett., 470, p. 136
  • Mayer, I., (2009) Chem. Phys. Lett., 478, p. 323
  • Kutzelnigg, W., (1963) Z. Naturforsch, 8, p. 1058
  • Torre, A., Lain, L., (1998) J. Mol. Struc. Theochem, 426, p. 25
  • Pauncz, R., (1979) Spin Eigenfunctions-Construction and Use, , Plenum Press: New York
  • Torre, A., Lain, L., Bochicchio, R., (2003) J. Phys. Chem. A, 107, p. 127
  • Bochicchio, R.C., Lain, L., Torre, A., (2003) Chem. Phys. Lett., 375, p. 45
  • 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
  • Luzanov, A.V., Whyman, G.E., (1981) Int. J. Quantum Chem., 20, p. 1179
  • (2006) NIST Computational Chemistry Comparison and Benchmark Database, 101. , http://srdata.nist.gov/cccbdb, Johnson III, R. D. Ed.; NIST Standard Reference Database No. National Institute of Standard and Technology
  • Foresman, J.B., Frisch, A., (1996) Exploring Chemistry with Electronic Structure Methods, , Gaussian Inc.: Pittsburgh
  • Gerson, F., Huber, W., (2003) Electron Spin Resonance Spectroscopy of Organic Radical, , Wiley-VCH Verlag GmbH & Co. KGaA: Weinheim
  • Surjan, P.R., (1989) Second Quantized Approach to Quantum Chemistry, , Springer-Verlag: Berlin
  • Alcoba, D.R., Reduced-Density-Matrix mechanics with applications to Many-Electron atoms and molecules (2007) Adv. Chem. Phys., p. 205. , Wiley: New York

Citas:

---------- APA ----------
Torre, A., Alcoba, D.R., Lain, L. & Bochicchio, R.C. (2010) . Relationships between cumulant and Spin-Density Matrices: Application to the decomposition of Spin. Journal of Physical Chemistry A, 114(6), 2344-2349.
http://dx.doi.org/10.1021/jp9090848
---------- CHICAGO ----------
Torre, A., Alcoba, D.R., Lain, L., Bochicchio, R.C. "Relationships between cumulant and Spin-Density Matrices: Application to the decomposition of Spin" . Journal of Physical Chemistry A 114, no. 6 (2010) : 2344-2349.
http://dx.doi.org/10.1021/jp9090848
---------- MLA ----------
Torre, A., Alcoba, D.R., Lain, L., Bochicchio, R.C. "Relationships between cumulant and Spin-Density Matrices: Application to the decomposition of Spin" . Journal of Physical Chemistry A, vol. 114, no. 6, 2010, pp. 2344-2349.
http://dx.doi.org/10.1021/jp9090848
---------- VANCOUVER ----------
Torre, A., Alcoba, D.R., Lain, L., Bochicchio, R.C. Relationships between cumulant and Spin-Density Matrices: Application to the decomposition of Spin. J Phys Chem A. 2010;114(6):2344-2349.
http://dx.doi.org/10.1021/jp9090848