Autor según el artículo: Maurice, R. Graaf, C.D. Guihéry, N.
Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion
Departamento: Química Física i Inorgànica
URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
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.
Entidad: Universitat Rovira i Virgili.
Año de publicación de la revista: 2013
Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 1463-9084
Página inicial: 18784
Página final: 18804
Volumen de revista: 15
Repositori URV