Articles producció científicaQuímica 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:
    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.

  • Others:

    Link to the original source: http://onlinelibrary.wiley.com/doi/10.1002/jcc.23672/abstract
    Article's DOI: 10.1002/jcc.23672
    Journal publication year: 2014
    Entity: Universitat Rovira i Virgili.
    Paper version: info:eu-repo/semantics/submittedVersion
    First page: 1665
    Department: Química Física i Inorgànica
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Last page: 1671
    ISSN: 0192-8651
    Author, as appears in the article.: Spivak, M., Angeli,C., Calzado, C.J., De Graaf, C.
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    Journal volume: 35
    e-ISSN: 1096-987X