Spin adapted versus broken symmetry approaches in the description of magnetic coupling in heterodinuclear complexes

Ramon Costa, Rosendo Valero, Daniel Reta Mañeru, Ibério De P.R. Moreira, Francesc Illas

    Research output: Contribution to journalArticlepeer-review

    Abstract

    The performance of a series of wave function and density functional theory based methods in predicting the magnetic coupling constant of a family of heterodinuclear magnetic complexes has been studied. For the former, the accuracy is similar to other simple cases involving homodinuclear complexes, the main limitation being a sufficient inclusion of dynamical correlation effects. Nevertheless, these series of calculations provide an appropriate benchmark for density functional theory based methods. Here, the usual broken symmetry approach provides a convenient framework to predict the magnetic coupling constants but requires deriving the appropriate mapping. At variance with simple dinuclear complexes, spin projection based techniques cannot recover the corresponding (approximate) spin adapted solution. Present results also show that current implementation of spin flip techniques leads to unphysical results.

    Original languageEnglish
    Pages (from-to)1006-1019
    Number of pages14
    JournalJournal of Chemical Theory and Computation
    Volume11
    Issue number3
    DOIs
    Publication statusPublished - 10 Mar 2015

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