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
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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
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Año: | 2010
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Volumen: | 6
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Número: | 6
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Página de inicio: | 1894
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Página de fin: | 1899
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DOI: |
http://dx.doi.org/10.1021/ct100104v |
Título revista: | Journal of Chemical Theory and Computation
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Título revista abreviado: | J. Chem. Theory Comput.
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ISSN: | 15499618
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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