Articles producció científica> Química Física i Inorgànica

Biradical character in the ground state of [Mn@Si12]+: a DFT and CASPT2 study

  • Identification data

    Identifier: PC:3127
    Handle: http://hdl.handle.net/20.500.11797/PC3127
  • Authors:

    De Graaf, C.
    Arcisauskaite, V.
    Fijan, D.
    Spivak, M.
    McGrady, J.
  • Others:

    Author, as appears in the article.: De Graaf, C. ; Arcisauskaite, V. ; Fijan, D. ; Spivak, M.; McGrady, J.
    Department: Química Física i Inorgànica
    URV's Author/s: DE GRAAF , CORNELIS; Arcisauskaite, V. ; Fijan, D. ; Spivak, M.; McGrady, J.
    Keywords: CASSCF/CASPT2 DFT
    Abstract: Both density functional theory and multi-configurational ab initio (CASPT2) calculations are used to explore the potential energy surface of the hexagonal prismatic cluster [Mn@Si12]+. Unlike isoelectronic Cr@Si12, the ground state is a biradical, with triplet and open-shell singlet states lying very close in energy. The results are discussed in the context of recent experimental studies using infra-red multiple photon dissociation spectroscopy and X-ray MCD spectroscopy.
    Research group: Química Quàntica
    Thematic Areas: Chemistry Química Química
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    ISSN: 1463-9076
    Author identifier: 0000-0001-8114-6658; ; ; ;
    Record's date: 2018-02-28
    Last page: 24014
    Journal volume: 18
    Papper version: info:eu-repo/semantics/publishedVersion
    Link to the original source: http://pubs.rsc.org/en/Content/ArticleLanding/2016/CP/C6CP03534E#!divAbstract
    Funding program: european; COST Action ECOSTBio; CM1305 altres; Grupos consolidados; 2014SGR199 plan; Excelencia; CTQ2014-51938-P altres; TMCS CDT; DF, EP/L015722/1 altres; EPSRC; JEM, VA, EP/K021435/1
    Article's DOI: 10.1039/C6CP03534E
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2016
    First page: 24006
    Publication Type: Article Artículo Article
  • Keywords:

    Funcional de densitat, Teoria del
    CASSCF/CASPT2
    DFT
    Chemistry
    Química
    Química
    1463-9076
  • Documents:

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