Articles producció científica> Química Física i Inorgànica

Theoretical determination of spin Hamiltonians with isotropic and anisotropic magnetic interactions in transition metal and lanthanide complexes

  • Dades identificatives

    Identificador: PC:451
    Autors:
    Maurice, R.Graaf, C.D.Guihéry, N.
    Resum:
    10.1039/c3cp52521j
  • Altres:

    Autor segons l'article: Maurice, R. Graaf, C.D. Guihéry, N.
    Departament: Química Física i Inorgànica
    Resum: The determination of anisotropic magnetic parameters is both a task of experimental and theoretical interest. The added value of theoretical calculations can be crucial for analyzing experimental data by (i) allowing to assess the validity of the phenomenological spin Hamiltonians, (ii) allowing to discuss the values of parameters extracted from experiment, and (iii) proposing rationalizations and magneto-structural correlations to better understand the relations between geometry, electronic structure, and properties. In this review, we discuss the model Hamiltonians that are used to describe magnetic properties, the computational approaches that can be used to compute magnetic parameters, and review their applications to transition metal and (to a lesser extent) lanthanide based complexes. Perspectives concerning current methodological challenges will then be presented, and finally the need for further joint experimental/theoretical efforts will be underlined.
    Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
    ISSN: 1463-9084
    Pàgina final: 18804
    Volum de revista: 15
    Versió de l'article dipositat: info:eu-repo/semantics/acceptedVersion
    Enllaç font original: http://pubs.rsc.org/en/Content/ArticleLanding/2013/CP/c3cp52521j#!divAbstract
    URL Document de llicència: https://repositori.urv.cat/ca/proteccio-de-dades/
    DOI de l'article: 10.1039/C3CP52521J
    Entitat: Universitat Rovira i Virgili.
    Any de publicació de la revista: 2013
    Pàgina inicial: 18784