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Institut für Theoretische Chemie, Universität Stuttgart

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  • Quasirelativistic potential energy curves of NaRb dimer
    Dane Badawcze
    open access

    This data presents potential energy curves of NaRb dimer, that include spin-orbit interaction, in Hund's case (c). Calculated using Born-Oppenheimer approximation with relativistic effects included via large spin-orbit effective core potentials. Custom basis sets, core polarization potentials and MRCI method are used to accurately describe electron...

  • Potential energy curves of NaRb dimer
    Dane Badawcze
    open access

    This data presents potential energy curves of NaRb dimer in Hund's case (a). Calculated using Born-Oppenheimer approximation with scalar relativistic effects are included via large effective core potentials. Core polarization potentials and MRCI method is used to describe electron correlation. Dataset consists of 18 potential energy curves of ground...