POLARIZED BASIS-SETS FOR HIGH-LEVEL-CORRELATED CALCULATIONS OF MOLECULAR ELECTRIC PROPERTIES .8. ELEMENTS OF THE GROUP-IIB - ZN, CD, HG

The first-order polarized basis sets are generated for Zn, Cd, and Hg and their performance is tested in high-level-correlated calculations of electric dipole polarizabilities of these atoms. The present result s calculated at the level of the non-relativistic CCSD(T) approximatio n with 12 explicitly correlated electrons are: 40.4 a.u. for Zn, 56.3 a.u. for Cd, and 58.0 a.u. for Hg. Upon including the relativistic and electron correlation-relativistic corrections within the quasirelativ istic scheme based on the mass-velocity and Darwin terms these values are reduced to 37.9 a.u., 47.6 and 31.8 a.u., respectively. The derive d polarized basis sets have been also used for the evaluation of the d ipole polarizability of singly and doubly positive ions of the group I Ib elements and are recommended for calculations of interaction energi es and interaction-induced electric properties in both neutral and cha rged systems.