Accurate static electric dipole polarizability calculation of +3 charged lanthanide ions

Carine Clavaguéra (1) , Jean-Pierre Dognon (1)

1 LFP - URA 2453 - Laboratoire Francis PERRIN

An accurate determination of the heavy element static atomic dipole polarizability is a challenge for theoretical methods. We present in this paper computed values of the dipole polarizability of the lanthanide ions from La3+ to Lu3+. The results were obtained by performing fully relativistic and pseudopotential calculations including the treatment of open-shell systems. We have shown that, in order to obtain accurate results, it is essential to take into account scalar relativistic effects, core polarization and flexibility of the basis sets. Finally, we present a database of reference values of dipole polarizability for the Ln3+ ions.

Domaines: Chimie théorique et/ou physique

Carine Clavaguéra, Jean-Pierre Dognon. Accurate static electric dipole polarizability calculation of +3 charged lanthanide ions. Chemical Physics, 2005, 311, pp.176. ⟨10.1016/j.chemphys.2004.10.014⟩. ⟨hal-00081780⟩