Non-relativistic and relativistic molecular calculations for the chalcogen hexapluorides: SF6, SeF6, TeF6 , PoF6

Abstract Non-relativistic Hartree-Fock-Slater and relativistic Dirac-Slater self-consistent orbital models are applied for the analysis of the electronic structure of the chalcogen hexafluorides: SF 6 , SeF 6 , TeF 6 , and PoF 6 . The molecular eigenfunctions and eigenvalues are generated using the discrete variational method (DVM) with numerical basis functions. The results obtained for SF 6 are compared with other ab initio calculations. Information about relativistic level shifts and spin-orbit splitting has been obtained by comparison between the non-relativistic and relativistic results.