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, Vaida; Fijan, Domagoj; Spivak, Mariano; de Graaf, Coen; McGrady, John E
    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, Vaida; Fijan, Domagoj; Spivak, Mariano; de Graaf, Coen; McGrady, John E (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
    Entity: Universitat Rovira i Virgili
    Paper version: info:eu-repo/semantics/publishedVersion
    Record's date: 2025-02-17
    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, Vaida; Fijan, Domagoj; Spivak, Mariano; de Graaf, Coen; McGrady, John E
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    Thematic Areas: Química, Physics, atomic, molecular & chemical, Physics and astronomy (miscellaneous), Physics and astronomy (all), Physical and theoretical chemistry, Odontología, Medicina ii, Medicina i, Materiais, Matemática / probabilidade e estatística, Interdisciplinar, Geociências, General physics and astronomy, General medicine, Farmacia, Ensino, Engenharias iv, Engenharias iii, Engenharias ii, Ciências biológicas ii, Ciências biológicas i, Ciências ambientais, Ciências agrárias i, Ciência de alimentos, Ciência da computação, Chemistry, physical, Biotecnología, Biodiversidade, Astronomia / física
    Author's mail: 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
    Química
    Physics and astronomy (all)
    Odontología
    Medicina ii
    Medicina i
    Materiais
    Matemática / probabilidade e estatística
    Interdisciplinar
    Geociências
    General physics and astronomy
    General medicine
    Farmacia
    Ensino
    Engenharias iv
    Engenharias iii
    Engenharias ii
    Ciências biológicas ii
    Ciências biológicas i
    Ciências ambientais
    Ciências agrárias i
    Ciência de alimentos
    Ciência da computação
    Biotecnología
    Biodiversidade
    Astronomia / física

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