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Wyniki wyszukiwania dla: RELATIVISTIC EFFECTS

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Wyniki wyszukiwania dla: RELATIVISTIC EFFECTS

  • Potential energy surfaces of the low-lying electronic states of the Li+LiCs system

    Dane Badawcze
    open access

    This data presents potential energy surfaces of Li atom interacting with LiCs dimer for the ground and first excited state. They were calculated using effective core potentials and MRCI method and include relativistic effects. The interatomic distance in the dimer is kept constant and equal to experimental value of 6.931704423 bohrs (3.6681 A). Energy...

  • Potential energy curves of LiCs dimer

    Dane Badawcze
    open access

    This data presents potential energy curves of LiCs dimer in Hund's case (a). Calculated using Born-Oppenheimer approximation with scalar relativistic effects are included via large effective core potentials. Custom basis sets, core polarization potentials and MRCI method are used to accurately describe electron correlation. Dataset consists of 22 potential...

  • 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...

  • 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...

  • Imaging of graphene surface by means of tapping mode AFM

    Dane Badawcze
    open access - seria: Scanning Probe Microscopies data

    Graphene [1] is a material consisting of carbon planes with a hexagonal structure. One of the facts of interest from a purely scientific point of view is the very high mobility of electrons in the described material, allowing the study of relativistic effects inside a solid sample. Other features, such as bactericidal activity, make graphene an interesting...

  • Full CI ground state potential energy curves and one-electron relativistic corrections for hydrogen molecule in various basis sets

    Dane Badawcze
    open access

    This dataset consists of Full CI ground state Born-Oppenheimer potential energy curves and one-electron relativistic corrections for hydrogen dimer. Nonrelativistic energies, as well as one electron relativistic corrections (treated perturbatively with help of the Cowan-Griffin Hamiltonian) are presented for internuclear distances between 0.8 and 10...