Pseudopotential study of the ground and excited states of Yb2.

摘要: The ground state of the van der Waals-type lanthanide dimer Yb2 has been studied by means relativistic energy-consistent ab initio pseudopotentials using three different core definitions. Electron correlation was treated coupled-cluster theory, whereby core-valence effects have accounted for either explicitly correlating energetically highest coreorbitals or implicitly an effective core-polarization potential. Results first and second atomic ionization potentials, dipole polarizability, spectroscopic constants molecular are reported. Low-lying excited states investigated with spin-orbit configuration interaction calculations. It is also demonstrated whole series that due to atomic-like, possibly open 4f-shell in lanthanides can be modeled effectively adding a potential attributing core.