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Abstract:

We investigate the effect of Hartree-Fock range-separation on the calculation of magnetic exchange couplings in a set of nine bimetallic transition-metal complexes containing 3d elements (V, Cr, Mn, and Cu). To this end, we have compared magnetic exchange couplings calculated as self-consistent energy differences using two global hybrid functionals, B3LYP (Becke 3-parameter exchange and Lee-Yang-Parr correlation) and PBEh (hybrid Perdew-Burke- Ernzerhof) with the short-range separated HSE (Heyd-Scuseria-Ernzerhof) and the long-range corrected LC-ωPBE. Our results show that, although there is no clear superiority of any of these functionals when compared with experimental data, the LC-ωPBE provides a better description of the magnetization on the metallic centers, yielding self-consistent solutions that mimic more closely a Heisenberg-like behavior. © 2010 American Chemical Society.

Registro:

Documento: Artículo
Título:Magnetic exchange couplings with range-separated hybrid density functionals
Autor:Peralta, J.E.; Melo, J.I.
Filiación:Department of Physics, Central Michigan University, Mt. Pleasant, MI 48859, United States
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Cdad. Universitaria, Pab. I, 1428 Buenos Aires, Argentina
Año:2010
Volumen:6
Número:6
Página de inicio:1894
Página de fin:1899
DOI: http://dx.doi.org/10.1021/ct100104v
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_v6_n6_p1894_Peralta

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Citas:

---------- APA ----------
Peralta, J.E. & Melo, J.I. (2010) . Magnetic exchange couplings with range-separated hybrid density functionals. Journal of Chemical Theory and Computation, 6(6), 1894-1899.
http://dx.doi.org/10.1021/ct100104v
---------- CHICAGO ----------
Peralta, J.E., Melo, J.I. "Magnetic exchange couplings with range-separated hybrid density functionals" . Journal of Chemical Theory and Computation 6, no. 6 (2010) : 1894-1899.
http://dx.doi.org/10.1021/ct100104v
---------- MLA ----------
Peralta, J.E., Melo, J.I. "Magnetic exchange couplings with range-separated hybrid density functionals" . Journal of Chemical Theory and Computation, vol. 6, no. 6, 2010, pp. 1894-1899.
http://dx.doi.org/10.1021/ct100104v
---------- VANCOUVER ----------
Peralta, J.E., Melo, J.I. Magnetic exchange couplings with range-separated hybrid density functionals. J. Chem. Theory Comput. 2010;6(6):1894-1899.
http://dx.doi.org/10.1021/ct100104v