Ground-state properties and static dipole polarizabilities of the alkali dimers from K2n to Fr2n (n=0,+1) from scalar relativistic pseudopotential coupled cluster and density functional studies

Abstract

The newly adjusted energy-consistent nine-valence-electron pseudopotentials for K to Fr are used to calculate spectroscopic properties for the neutral and positively charged alkali dimers using coupled cluster and density functional theory. For the neutral dimers the static dipole polarizability was calculated. The coupled cluster results are all in excellent agreement with experimental values. The density functionals used can give quite different spectroscopic properties especially for the dipole polarizability, with the Perdew-Wang PW91 functional performing best.