MEDIUM-SIZE POLARIZED BASIS-SETS FOR HIGH-LEVEL-CORRELATED CALCULATIONS OF MOLECULAR ELECTRIC PROPERTIES .5. 4TH-ROW ATOMS - SN THROUGH I

The basis set polarization method is used to generate the first-order polarized basis sets for Sn, Sb, Te, and I. The standard (spd) and extended (spdf) versions of those basis sets are derived for the purpose of calculations of dipole,moments and dipole polarizabilities for molecules involving the fourth-row atoms. The verification of the performance of the generated polarized basis sets is achieved mainly by a cross-examination of different atomic and molecular results calculated in this paper. The role of the core-polarization and relativistic effects is investigated. It is shown that the relativistic contribution to dipole moments of the fourth-row hydrides is commensurate with the contribution due to electron correlation and must be explicitly considered in accurate calculations. The detailed basis set data for Sn through I are presented in the Appendix.