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Alcoba, D.R.; Torre, A.; Lain, L.; Bochicchio, R.C. "Determination of local spins by means of a spin-free treatment" (2011) Journal of Chemical Theory and Computation. 7(11):3560-3566
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Abstract:

This work describes a Mulliken-type partitioning of the expectation value of the spin-squared operator <Ŝ 2 > corresponding to an N-electron system. Our algorithms, which are based on a spin-free formulation, predict appropriate spins for the molecular fragments (at equilibrium geometries and at dissociation limits) and can be applied to any spin symmetry. Numerical determinations performed in selected closed- and open-shell systems at correlated level are reported. A comparison between these results and their counterpart ones arising from other alternative approaches is analyzed in detail. © 2011 American Chemical Society.

Registro:

Documento: Artículo
Título:Determination of local spins by means of a spin-free treatment
Autor:Alcoba, D.R.; Torre, A.; Lain, L.; Bochicchio, R.C.
Filiación:Departamento de Física, Universidad de Buenos Aires, Instituto de Física de Buenos Aires, 1428, Buenos Aires, Argentina
Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad Del País Vasco, Apdo. 644, E-48080 Bilbao, Spain
Año:2011
Volumen:7
Número:11
Página de inicio:3560
Página de fin:3566
DOI: http://dx.doi.org/10.1021/ct200594f
Título revista:Journal of Chemical Theory and Computation
Título revista abreviado:J. Chem. Theory Comput.
ISSN:15499618
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15499618_v7_n11_p3560_Alcoba

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Citas:

---------- APA ----------
Alcoba, D.R., Torre, A., Lain, L. & Bochicchio, R.C. (2011) . Determination of local spins by means of a spin-free treatment. Journal of Chemical Theory and Computation, 7(11), 3560-3566.
http://dx.doi.org/10.1021/ct200594f
---------- CHICAGO ----------
Alcoba, D.R., Torre, A., Lain, L., Bochicchio, R.C. "Determination of local spins by means of a spin-free treatment" . Journal of Chemical Theory and Computation 7, no. 11 (2011) : 3560-3566.
http://dx.doi.org/10.1021/ct200594f
---------- MLA ----------
Alcoba, D.R., Torre, A., Lain, L., Bochicchio, R.C. "Determination of local spins by means of a spin-free treatment" . Journal of Chemical Theory and Computation, vol. 7, no. 11, 2011, pp. 3560-3566.
http://dx.doi.org/10.1021/ct200594f
---------- VANCOUVER ----------
Alcoba, D.R., Torre, A., Lain, L., Bochicchio, R.C. Determination of local spins by means of a spin-free treatment. J. Chem. Theory Comput. 2011;7(11):3560-3566.
http://dx.doi.org/10.1021/ct200594f