Articles producció científicaQuímica Física i Inorgànica

Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium 

  • Identification data

    Identifier:  PC:3129
    Handle: https://hdl.handle.net/20.500.11797/PC3129
    Authors:  De Graaf, C.; Spivak, M.; Vogiatzis, K.; Cramer, C.; Gagliardi, L.
    Abstract:
    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.

  • Others:

    Link to the original source: https://pubs.acs.org/doi/10.1021/acs.jpca.6b10933
    Article's DOI: 10.1021/acs.jpca.6b10933
    Funding program: 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
    Journal publication year: 2017
    Entity: Universitat Rovira i Virgili
    Paper version: info:eu-repo/semantics/submittedVersion
    Record's date: 2018-02-28
    First page: 1726
    URV's Author/s: DE GRAAF , CORNELIS; Spivak, M.; Vogiatzis, K. ; Cramer, C.; Gagliardi, L.
    Department: Química Física i Inorgànica
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Publication Type: Article
    Last page: 1733
    ISSN: 1089-5639
    Author, as appears in the article.: De Graaf, C. ; Spivak, M.; Vogiatzis, K. ; Cramer, C.; Gagliardi, L.
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    Journal volume: 121
    Thematic Areas: Chemistry

  • Keywords:

    uranium
    Quantum chemical characterization

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