Articles producció científica> Química Física i Inorgànica

Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium 

  • Dades identificatives

    Identificador: PC:3129
    Autors:
    De Graaf, C.Spivak, M.Vogiatzis, K.Cramer, C.Gagliardi, L.
    Resum:
    Multiconfigurational electronic structure theory calculations including spin¿orbit coupling effects were performed on four uranium-based single-molecule-magnets. Several quartet and doublet states were computed and the energy gaps between spin¿orbit states were then used to determine magnetic susceptibility curves. Trends in experimental magnetic susceptibility curves were well reproduced by the calculations, and key factors affecting performance were identified.
  • Altres:

    Autor segons l'article: De Graaf, C. ; Spivak, M.; Vogiatzis, K. ; Cramer, C.; Gagliardi, L.
    Departament: Química Física i Inorgànica
    Autor/s de la URV: DE GRAAF , CORNELIS; Spivak, M.; Vogiatzis, K. ; Cramer, C.; Gagliardi, L.
    Paraules clau: uranium Quantum chemical characterization
    Resum: Multiconfigurational electronic structure theory calculations including spin¿orbit coupling effects were performed on four uranium-based single-molecule-magnets. Several quartet and doublet states were computed and the energy gaps between spin¿orbit states were then used to determine magnetic susceptibility curves. Trends in experimental magnetic susceptibility curves were well reproduced by the calculations, and key factors affecting performance were identified.
    Àrees temàtiques: Chemistry Química Química
    Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
    ISSN: 1089-5639
    Identificador de l'autor: 0000-0001-8114-6658; ; ; ;
    Data d'alta del registre: 2018-02-28
    Pàgina final: 1733
    Volum de revista: 121
    Versió de l'article dipositat: info:eu-repo/semantics/submittedVersion
    Enllaç font original: https://pubs.acs.org/doi/10.1021/acs.jpca.6b10933
    Programa de finançament: altres; Grupos consolidados; 2014SGR199 plan; Excelencia; CTQ2014-51938-P altres; Award; DE-SC0008666 altres; Office of Basic Energy Sciences of the U.S. Department of Energy; USDOE/DESC002183
    URL Document de llicència: https://repositori.urv.cat/ca/proteccio-de-dades/
    DOI de l'article: 10.1021/acs.jpca.6b10933
    Entitat: Universitat Rovira i Virgili
    Any de publicació de la revista: 2017
    Pàgina inicial: 1726
    Tipus de publicació: Article Artículo Article
  • Paraules clau:

    Urani
    Química quàntica
    uranium
    Quantum chemical characterization
    Chemistry
    Química
    Química
    1089-5639
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