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Abstract:

This Letter describes a partitioning of the expectation value 〈 over(S, ^) 2 〉 of an N-electron system (molecule, ion, radical, etc.) into one- and two-center contributions. The proposal is valid for both independent and correlated particle models of the wave function. Our procedure provides local spin results which are physically reasonable for closed and open shell systems. Numerical results of the electronic spin population analyses of selected systems in the Hilbert space of atomic orbitals, arising from both single determinant wave functions and multideterminantal ones are analyzed and compared. © 2009 Elsevier B.V. All rights reserved.

Registro:

Documento: Artículo
Título:Local spin: A treatment beyond single determinant wave functions
Autor:Alcoba, D.R.; Lain, L.; Torre, A.; Bochicchio, R.C.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, 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:Population statistics; Quantum chemistry; Spin dynamics; Atomic orbitals; Electron systems; Electronic spins; Expectation values; Local spins; Multideterminantal; Numerical results; Open-shell systems; Particle models; Wave functions
Año:2009
Volumen:470
Número:1-3
Página de inicio:136
Página de fin:139
DOI: http://dx.doi.org/10.1016/j.cplett.2009.01.034
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_v470_n1-3_p136_Alcoba

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Citas:

---------- APA ----------
Alcoba, D.R., Lain, L., Torre, A. & Bochicchio, R.C. (2009) . Local spin: A treatment beyond single determinant wave functions. Chemical Physics Letters, 470(1-3), 136-139.
http://dx.doi.org/10.1016/j.cplett.2009.01.034
---------- CHICAGO ----------
Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C. "Local spin: A treatment beyond single determinant wave functions" . Chemical Physics Letters 470, no. 1-3 (2009) : 136-139.
http://dx.doi.org/10.1016/j.cplett.2009.01.034
---------- MLA ----------
Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C. "Local spin: A treatment beyond single determinant wave functions" . Chemical Physics Letters, vol. 470, no. 1-3, 2009, pp. 136-139.
http://dx.doi.org/10.1016/j.cplett.2009.01.034
---------- VANCOUVER ----------
Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C. Local spin: A treatment beyond single determinant wave functions. Chem. Phys. Lett. 2009;470(1-3):136-139.
http://dx.doi.org/10.1016/j.cplett.2009.01.034