Transferability of core potentials to f and d states of lanthanide and actinide ions

LUIS SEIJO, ZOILA BARANDIARAN, BELEN ORDEJON
2003 Molecular Physics  
An analysis is made of the transferability of frozen core potentials of neutral lanthanide and actinide elements to 4f=5f and 5d=6d states of their respective 3þ and 4þ ions. A good description of the orbital spin-orbit coupling constants 4f = 5f and 5d = 6d of the Ln 3þ / An 4þ ions and of the 4f ! 5d=5f ! 6d transition energies is achieved by using [Kr]/[Xe, 4f] cores. The corresponding relativistic core ab initio model potentials (AIMPs) based on Cowan-Griffin atomic calculations, together
more » ... lations, together with optimized Gaussian valence basis sets, are produced for the lanthanide elements Ce to Lu and for the actinide elements Th to Lr. Results are given for the Ce 3þ and Pa 4þ free ions and in Ce 3þ -and Pr 3þ -doped Cs 2 NaYCl 6 and Pa 4þand U 4þ -doped Cs 2 ZrCl 6 materials.
doi:10.1080/00268970210158740 fatcat:s5tex2gi6jea5en4co7ghdtl4q