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Abstract:

Atomic valence in molecular systems is described as a partitioning of the hole distribution, the complementary part of the particle distribution. In this scheme, valence splits into three contributions, related to electron spin density, nonuniform occupancy of orbitals (nonpairing terms) and exchange density (pairing terms), respectively, and whose importance depends on the nature of the state of the system. Calculations carried out for correlated CI and Hartree-Fock state functions in both Mulliken and topological AIM type partitionings as well as theoretical results show the suitability of this formulation for describing valence concepts. © 2003 Elsevier Science B.V. All rights reserved.

Registro:

Documento: Artículo
Título:Atomic valence in molecular systems
Autor:Bochicchio, R.C.; Lain, L.; Torre, A.
Filiación:Departamento de Física, Faculdad Ciencias Exactas Naturales, Universidad de Buenos Aires, 1428 Buenos Aires, Argentina
Departamento de Quimica Fisica, Facultad de Ciencias, Universidad del País Vasco, Apdo 644, E-48080 Bilbao, Spain
Año:2003
Volumen:375
Número:1-2
Página de inicio:45
Página de fin:53
DOI: http://dx.doi.org/10.1016/S0009-2614(03)00805-4
Título revista:Chemical Physics Letters
Título revista abreviado:Chem. Phys. Lett.
ISSN:00092614
CODEN:CHPLB
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v375_n1-2_p45_Bochicchio

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  • Bochicchio, R.C., Lain, L., Torre, A., in preparation

Citas:

---------- APA ----------
Bochicchio, R.C., Lain, L. & Torre, A. (2003) . Atomic valence in molecular systems. Chemical Physics Letters, 375(1-2), 45-53.
http://dx.doi.org/10.1016/S0009-2614(03)00805-4
---------- CHICAGO ----------
Bochicchio, R.C., Lain, L., Torre, A. "Atomic valence in molecular systems" . Chemical Physics Letters 375, no. 1-2 (2003) : 45-53.
http://dx.doi.org/10.1016/S0009-2614(03)00805-4
---------- MLA ----------
Bochicchio, R.C., Lain, L., Torre, A. "Atomic valence in molecular systems" . Chemical Physics Letters, vol. 375, no. 1-2, 2003, pp. 45-53.
http://dx.doi.org/10.1016/S0009-2614(03)00805-4
---------- VANCOUVER ----------
Bochicchio, R.C., Lain, L., Torre, A. Atomic valence in molecular systems. Chem. Phys. Lett. 2003;375(1-2):45-53.
http://dx.doi.org/10.1016/S0009-2614(03)00805-4