Articles producció científicaQuímica Física i Inorgànica

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

  • Identification data

    Identifier:  PC:3127
    Handle: https://hdl.handle.net/20.500.11797/PC3127
    Authors:  De Graaf, C.; Arcisauskaite, V.; Fijan, D.; Spivak, M.; McGrady, J.
    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.

  • Others:

    Link to the original source: http://pubs.rsc.org/en/Content/ArticleLanding/2016/CP/C6CP03534E#!divAbstract
    Article's DOI: 10.1039/C6CP03534E
    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
    Journal publication year: 2016
    Entity: Universitat Rovira i Virgili
    Paper version: info:eu-repo/semantics/publishedVersion
    Record's date: 2018-02-28
    First page: 24006
    URV's Author/s: DE GRAAF , CORNELIS; Arcisauskaite, V. ; Fijan, D. ; Spivak, M.; McGrady, J.
    Department: Química Física i Inorgànica
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Publication Type: Article
    Last page: 24014
    ISSN: 1463-9076
    Author, as appears in the article.: De Graaf, C. ; Arcisauskaite, V. ; Fijan, D. ; Spivak, M.; McGrady, J.
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    Journal volume: 18
    Research group: Química Quàntica
    Thematic Areas: Chemistry