Articles producció científica> Química Física i Inorgànica

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

  • Datos identificativos

    Identificador: PC:451
    Autores:
    Maurice, R.Graaf, C.D.Guihéry, N.
    Resumen:
    10.1039/c3cp52521j
  • Otros:

    Autor según el artículo: Maurice, R. Graaf, C.D. Guihéry, N.
    Departamento: Química Física i Inorgànica
    Resumen: 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.
    Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
    ISSN: 1463-9084
    Página final: 18804
    Volumen de revista: 15
    Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion
    Enlace a la fuente original: http://pubs.rsc.org/en/Content/ArticleLanding/2013/CP/c3cp52521j#!divAbstract
    URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
    DOI del artículo: 10.1039/C3CP52521J
    Entidad: Universitat Rovira i Virgili.
    Año de publicación de la revista: 2013
    Página inicial: 18784