Autor según el artículo: Spivak, M. Angeli,C. Calzado, C.J. De Graaf, C.

Departamento: Química Física i Inorgànica

e-ISSN: 1096-987X

Resumen: The magnetic coupling in transition metal compounds with more than one unpaired electron per magnetic center has been studied with multiconfigurational perturbation theory. The usual shortcomings of these methodologies (severe underestimation of the magnetic coupling) have been overcome by describing the Slater determinants with a set of molecular orbitals that maximally resemble the natural orbitals of a high-level multiconfigurational reference configuration interaction calculation. These orbitals have significant delocalization tails onto the bridging ligands and largely increase the coupling strengths in the perturbative calculation.

Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/

ISSN: 0192-8651

Página final: 1671

Volumen de revista: 35

Versión del articulo depositado: info:eu-repo/semantics/submittedVersion

Enlace a la fuente original: http://onlinelibrary.wiley.com/doi/10.1002/jcc.23672/abstract

DOI del artículo: 10.1002/jcc.23672

Entidad: Universitat Rovira i Virgili.

Año de publicación de la revista: 2014

Página inicial: 1665