Ground-state properties and static dipole polarizabilities of the alkali dimers from K2 n to Fr2 n(n=0,+1) from scalar relativistic pseudopotential coupled cluster and density functional studies.
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.
Lim
Ivan S
IS
Theoretical and Computational Chemistry Research Center (TCCRC), Institute of Fundamental Sciences, Massey University (Albany Campus), Private Bag 102904, North Shore MSC, Auckland, New Zealand.
Schwerdtfeger
Peter
P
Söhnel
Tilo
T
Stoll
Hermann
H