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Search results for: li_2cs

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

    Open Research Data
    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

    Open Research Data
    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...

  • Adiabatic potential energy curves of the 3, 4 and 5^1Σ^+ excited states of LiCs molecule

    Open Research Data
    open access

    Adiabatic potential energy curves of the 3, 4, and 5^1Σ^+ excited states have been calculated for the LiCs molecule. The results of three excited states of the symmetry Σ^+ have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons with atomic...