Navegar

Colección

Datos Estadísticas

Artículo

El editor solo permite decargar el artículo en su versión post-print desde el repositorio. Por favor, si usted posee dicha versión, enviela a
Consulte el artículo en la página del editor
Consulte la política de Acceso Abierto del editor

Abstract:

This work formulates our previously reported partitionings of the first-order reduced density matrix and the molecular electronic energy using for both quantities an identical mathematical framework. The procedure provides a consistent and rigorous scheme for extending our algorithms to unions of atomic domains, in order to describe molecular fragments which can be identified as functional groups. Numerical determinations, performed in several series of organic compounds and clusters, support the reliability of our methodology to describe properties of atomic groups. © 2008 American Chemical Society.

Registro:

Documento: Artículo
Título:Determination of energies and electronic densities of functional groups according to partitionings in the physical space
Autor:Alcoba, D.R.; Oña, O.; Torre, A.; Lain, L.; Bochicchio, R.C.
Filiación:Departamento de Física, Universidad de Buenos Aires, Ciudad Universitaria, 1428, Buenos Aires, Argentina
Departamento de Química Física, Facultad de Ciencias, Universidad del País Vasco, Apdo. 644, E-48080, Bilbao, Spain
Palabras clave:Atomic physics; Atoms; Molecular electronics; Organic compounds; Atomic domains; Atomic groups; Consistent; Density matrixes; Electronic densities; Electronic energies; Extending; First-order; Mathematical frameworks; Molecular fragments; Numerical determinations; Physical spaces; Functional groups
Año:2008
Volumen:112
Número:40
Página de inicio:10023
Página de fin:10028
DOI: http://dx.doi.org/10.1021/jp804225x
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_v112_n40_p10023_Alcoba

Referencias:

  • Mulliken, R.S., (1955) J. Chem. Phys, 23, p. 1833
  • Politzer, P., Parr, R.G., (1974) J. Chem. Phys, 61, p. 4258
  • Hirshfeld, H.L., (1977) Theor. Chim. Acta, 44, p. 129
  • Li, L., Parr, R.G., (1896) J. Chem. Phys, 84, p. 1704
  • Reed, A.E., Curtiss, L.A., Weinhold, F., (1988) Chem. Rev, 88, p. 899
  • Cioslowski, J., (1989) Phys. Rev. Lett, 62, p. 1469
  • Becke, A.D., Edgecombe, K.E., (1990) J. Chem. Phys, 92, p. 5397
  • Fradera, X., Austen, M.A., Bader, R.F.W., (1999) J. Phys. Chem. A, 103, p. 304
  • Angyan, J.G., Rosta, E., Surjan, P.R., (1999) Chem. Phys. Lett, 299, p. 1
  • Karafiloglou, P., (2001) J. Phys. Chem. A, 105, p. 4524
  • 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
  • Mayer, I., (2003) Chem. Phys. Lett, 382, p. 265
  • Torre, A., Lain, L., Bochicchio, R., (2003) J. Phys. Chem. A, 107, p. 127
  • Salvador, P., Mayer, I., (2004) J. Chem. Phys, 120, p. 5046
  • Lain, L., Torre, A., Bochicchio, R., (2004) J. Phys. Chem. A, 108, p. 4132
  • Alcoba, D.R., Torre, A., Lain, L., Bochicchio, R.C., (2005) J. Chem. Phys, 122, p. 074102
  • Mandado, M., Van Alsenoy, C., Geerlings, P., De Proft, F., Mosquera, R.A., (2006) ChemPhysChem, 7, p. 1294
  • Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C., (2005) J. Chem. Phys, 123, p. 144113
  • Alcoba, D.R., Bochicchio, R.C., Torre, A., Lain, L., (2006) J. Phys. Chem. A, 110, p. 9254
  • 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., (2006) Chem. Phys. Lett, 426, p. 426
  • Bader, R. F. W., Atoms in Molecules: A Quantum Theory; Clarendon Press: Oxford, U.K, 1994; see also references therein; Alcoba, D.R., Torre, A., Bochicchio, R.C., Lain, L., (2007) Theor. Chem. Acc, 118, p. 827
  • Ayers, P.W., (2000) J. Chem. Phys, 113, p. 10886
  • Bader, R.F.W., Bayles, D., (2000) J. Phys. Chem. A, 104, p. 5579
  • Popelier, P.L.A., Aicken, F.M., (2003) J. Am. Chem. Soc, 125, p. 1284
  • Gidofalvi, G., Mazziotti, D.A., (2005) J. Chem. Phys, 122, p. 094107
  • Alcoba, D.R., Bochicchio, R.C., Massacessi, G.E., Lain, L., Torre, A., (2007) Phys. Rev. A, 75, p. 012509
  • Lain, L., Torre, A., Bochicchio, R., (2002) J. Chem. Phys, 117, p. 5497
  • Alcoba, D.R., Bochicchio, R.C., Lain, L., Torre, A., Frontiers in Quantum Systems in Chemistry and Physics; Wilson, S (2008) Progress in Theoretical Chemistry and Physics, 18. , Grout, P. J, Maruani, J, Delgado-Barrio, G, Piecuch, P, Eds, Springer: Dordrecht, The Netherlands
  • Golub, G.H., van Loan, C.F., (1996) Matrix Computations, , 3rd ed, Johns Hopkins University Press: Baltimore, MD
  • Zang, Q.J., Su, Z.M., Lu, W.C., Wang, C.Z., Ho, K.M., (2006) J. Phys. Chem. A, 110, p. 8151
  • Cioslowski, J., (1991) J. Math. Chem, 8, p. 169
  • 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
  • Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, J. A, Jr, Vreven, T, Kudin, K. N, Burant, J. C, Millam, J. M, Iyengar, S. S, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, G. A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Klene, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Bakken, V, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, R, Pomelli, C, Ochterski, J. W, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C, Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, Cioslowski, J, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Martin, R. L, Fox, D. J, Keit; Biegler-König, F.W., Bader, R.F.W., Tang, T.H., (1982) J. Comput. Chem, 3, p. 317
  • (2007) Reduced-Density-Matrix Mechanics with Applications to Many-Electron Atoms and Molecules, 134. , Mazziotti, D. A, Ed, Adv. Chem. Phys. Wiley: New York

Citas:

---------- APA ----------
Alcoba, D.R., Oña, O., Torre, A., Lain, L. & Bochicchio, R.C. (2008) . Determination of energies and electronic densities of functional groups according to partitionings in the physical space. Journal of Physical Chemistry A, 112(40), 10023-10028.
http://dx.doi.org/10.1021/jp804225x
---------- CHICAGO ----------
Alcoba, D.R., Oña, O., Torre, A., Lain, L., Bochicchio, R.C. "Determination of energies and electronic densities of functional groups according to partitionings in the physical space" . Journal of Physical Chemistry A 112, no. 40 (2008) : 10023-10028.
http://dx.doi.org/10.1021/jp804225x
---------- MLA ----------
Alcoba, D.R., Oña, O., Torre, A., Lain, L., Bochicchio, R.C. "Determination of energies and electronic densities of functional groups according to partitionings in the physical space" . Journal of Physical Chemistry A, vol. 112, no. 40, 2008, pp. 10023-10028.
http://dx.doi.org/10.1021/jp804225x
---------- VANCOUVER ----------
Alcoba, D.R., Oña, O., Torre, A., Lain, L., Bochicchio, R.C. Determination of energies and electronic densities of functional groups according to partitionings in the physical space. J Phys Chem A. 2008;112(40):10023-10028.
http://dx.doi.org/10.1021/jp804225x