Articles producció científicaQuímica Física i Inorgànica

Biradical character in the ground state of [Mn@Si-12](+): a DFT and CASPT2 study

  • Identification data

    Identifier:  imarina:5131636
    Handle: https://hdl.handle.net/20.500.11797/imarina5131636
    Authors:  Arcisauskaite, V; Fijan, D; Spivak, M; de Graaf, C; McGrady, JE
    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: https://pubs.rsc.org/en/content/articlelanding/2016/cp/c6cp03534e
    APA: Arcisauskaite, V; Fijan, D; Spivak, M; de Graaf, C; McGrady, JE (2016). Biradical character in the ground state of [Mn@Si-12](+): a DFT and CASPT2 study. Physical Chemistry Chemical Physics, 18(34), 24006-24014. DOI: 10.1039/c6cp03534e
    Paper original source: Physical Chemistry Chemical Physics. 18 (34): 24006-24014
    Article's DOI: 10.1039/c6cp03534e
    Journal publication year: 2016-09-14
    Entity: Universitat Rovira i Virgili
    Paper version: info:eu-repo/semantics/publishedVersion
    Record's date: 2026-05-09
    URV's Author/s: De Graaf, Cornelis
    Department: Química Física i Inorgànica
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Publication Type: Journal Publications
    Author, as appears in the article.: Arcisauskaite, V; Fijan, D; Spivak, M; de Graaf, C; McGrady, JE
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    Thematic Areas: Physics, atomic, molecular & chemical, Physics and astronomy (miscellaneous), Physics and astronomy (all), Physical and theoretical chemistry, General physics and astronomy, General medicine, Ciências agrárias i, Chemistry, physical, Biotecnología, Astronomia / física
    Author's mail: coen.degraaf@urv.cat, coen.degraaf@urv.cat

  • Keywords:

    Zintl ions
    Supersonic molecular-beam
    Spectroscopy
    Spectra
    Germanium clusters
    Exchange
    Doped silicon cluster
    Density-functional theory
    Atom
    2nd-order perturbation-theory
    Chemistry
    Physical
    Physical and Theoretical Chemistry
    Physics and Astronomy (Miscellaneous)
    Physics
    Atomic
    Molecular & Chemical
    Physics and astronomy (all)
    General physics and astronomy
    General medicine
    Ciências agrárias i
    Biotecnología
    Astronomia / física

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