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Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium 

  • Datos identificativos

    Identificador: PC:3129
    Autores:
    De Graaf, C.Spivak, M.Vogiatzis, K.Cramer, C.Gagliardi, L.
    Resumen:
    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.
  • Otros:

    Autor según el artículo: De Graaf, C. ; Spivak, M.; Vogiatzis, K. ; Cramer, C.; Gagliardi, L.
    Departamento: Química Física i Inorgànica
    Autor/es de la URV: DE GRAAF , CORNELIS; Spivak, M.; Vogiatzis, K. ; Cramer, C.; Gagliardi, L.
    Palabras clave: uranium Quantum chemical characterization
    Resumen: 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.
    Áreas temáticas: Chemistry Química Química
    Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
    ISSN: 1089-5639
    Identificador del autor: 0000-0001-8114-6658; ; ; ;
    Fecha de alta del registro: 2018-02-28
    Página final: 1733
    Volumen de revista: 121
    Versión del articulo depositado: info:eu-repo/semantics/submittedVersion
    Enlace a la fuente original: https://pubs.acs.org/doi/10.1021/acs.jpca.6b10933
    Programa de financiación: 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 Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
    DOI del artículo: 10.1021/acs.jpca.6b10933
    Entidad: Universitat Rovira i Virgili
    Año de publicación de la revista: 2017
    Página inicial: 1726
    Tipo de publicación: Article Artículo Article
  • Palabras clave:

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