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Abstract:

This report constitutes an application of our previous theoretical works on partitionings of the first-order reduced density matrix according to the atomic domains defined in the theory of atoms in molecules. The numerical determinations obtained reveal that the domain-restricted reduced density matrices, which are the tools resulting from the former treatments, are suitable devices to describe chemical features of molecular fragments. We have focused attention on a study of functional groups in several series of organic compounds confirming the usefulness of these tools. © 2007 Springer-Verlag.

Registro:

Documento: Artículo
Título:Description of functional groups by means of domain-restricted reduced density matrices
Autor:Alcoba, D.R.; Torre, A.; Bochicchio, R.C.; Lain, L.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Departamento de Química Física, Facultad de Ciencias, Universidad del País Vasco, Apdo. 644, 48080 Bilbao, Spain
Palabras clave:Atoms in molecules; Electron population; Reduced density matrices
Año:2007
Volumen:118
Número:5-6
Página de inicio:827
Página de fin:835
DOI: http://dx.doi.org/10.1007/s00214-007-0332-4
Título revista:Theoretical Chemistry Accounts
Título revista abreviado:Theor. Chem. Acc.
ISSN:1432881X
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v118_n5-6_p827_Alcoba

Referencias:

  • Bochicchio, R.C., Torre, A., Lain, L., (2005) J Chem Phys, 122, p. 084117
  • 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
  • Bader, R.F.W., (1994) Atoms in Molecules: A Quantum Theory, , Clarendon Press, Oxford, see also references therein
  • Alcoba, D.R., Bochicchio, R.C., Massacessi, G.E., Lain, L., Torre, A., (2007) Phys Rev A, 75, p. 012509
  • 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
  • Popelier, P.L.A., Aicken, F.M., (2003) Chem Eur J, 9, p. 1207
  • Popelier, P.L.A., Aicken, F.M., (2003) Chem Phys Chem, 4, p. 824
  • Gidofalvi, G., Mazziotti, D.A., (2005) J Chem Phys, 122, p. 094107
  • Monev, V., (2004) MATCH Commun Math Comput Chem, 51, p. 7
  • Parr, R.G., Yang, W., (1989) Density-functional Theory of Atoms and Molecules, , Oxford University Press New York
  • Cioslowski, J., (1990) Int J Quantum Chem, 24, p. 15
  • Cioslowski, J., (1991) J Math Chem, 8, p. 169
  • Surjan, P.R., (1989) Second Quantized Approach to Quantum Chemistry, , Springer Berlin
  • Cioslowski, J., Mixon, S., (1991) J Am Chem Soc, 113, p. 4142
  • Cioslowski, J., Mixon, S., (1993) Inorg Chem, 32, p. 3209
  • Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C., (2006) J Comput Chem, 27, p. 596
  • Coleman, A.J., (1963) Rev Mod Phys, 35, p. 668
  • Erdahl, R.M., (1978) Int J Quantum Chem, 13, p. 697
  • Mazziotti, D.A., (2002) Phys Rev e, 65, p. 026704
  • Alcoba, D.R., Mazziotti, D.A., Purification of correlated reduced density matrices: Review and applications (2007) Advances in Chemical Physics Vol 134, , Wiley New York
  • Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Ma, R., Cheeseman, J.R., Montgomery Jr., J.A., Pople, J.A., (2004) Gaussian 03, Revision C.02, , Gaussian Inc., Wallingford CT
  • Biegler-König, F.W., Bader, R.F.W., Tang, T.H., (1982) J Comput Chem, 3, p. 317

Citas:

---------- APA ----------
Alcoba, D.R., Torre, A., Bochicchio, R.C. & Lain, L. (2007) . Description of functional groups by means of domain-restricted reduced density matrices. Theoretical Chemistry Accounts, 118(5-6), 827-835.
http://dx.doi.org/10.1007/s00214-007-0332-4
---------- CHICAGO ----------
Alcoba, D.R., Torre, A., Bochicchio, R.C., Lain, L. "Description of functional groups by means of domain-restricted reduced density matrices" . Theoretical Chemistry Accounts 118, no. 5-6 (2007) : 827-835.
http://dx.doi.org/10.1007/s00214-007-0332-4
---------- MLA ----------
Alcoba, D.R., Torre, A., Bochicchio, R.C., Lain, L. "Description of functional groups by means of domain-restricted reduced density matrices" . Theoretical Chemistry Accounts, vol. 118, no. 5-6, 2007, pp. 827-835.
http://dx.doi.org/10.1007/s00214-007-0332-4
---------- VANCOUVER ----------
Alcoba, D.R., Torre, A., Bochicchio, R.C., Lain, L. Description of functional groups by means of domain-restricted reduced density matrices. Theor. Chem. Acc. 2007;118(5-6):827-835.
http://dx.doi.org/10.1007/s00214-007-0332-4