The ab initio model potential method. Relativistic Wood-Boring valence spin-orbit potentials and spin-orbit-corrected basis sets from B( Z = 5) to Ba( Z = 56)

Abstract

The spin-orbit-CI WB-AIMP method[Chem. Phys. Lett., 147 (1988) 597; J. Chem. Phys., 102 (1995) 8078] has been recently proposed, monitored and applied, as a means to include spin-orbit relativistic effects in molecular and solid state effective core potential calculations. Necessary ingredients of the method are the valence spin-orbit model potentials and the spin-orbit-corrected valence basis sets, which are available in the literature for FI, TlRn, Ni and Pt; in this work, we obtain and compile the ones of all the remaining elements of the Periodic Table from boron to barium.