Articles producció científica> Química Física i Inorgànica

Improving the calculation of magnetic coupling constants in MRPT methods

  • Identification data

    Identifier: PC:1088
    Handle: https://hdl.handle.net/20.500.11797/PC1088
    Authors:
    Spivak, M.Angeli,C.Calzado, C.J.De Graaf, C.
    Abstract:
    10.1002/jcc.23672

  • Others:

    Author, as appears in the article.: Spivak, M. Angeli,C. Calzado, C.J. De Graaf, C.
    Department: Química Física i Inorgànica
    e-ISSN: 1096-987X
    Abstract: 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.
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    ISSN: 0192-8651
    Last page: 1671
    Journal volume: 35
    Papper version: info:eu-repo/semantics/submittedVersion
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Entity: Universitat Rovira i Virgili.
    Journal publication year: 2014
    First page: 1665