Relativistic effects on the bonding of heavy and superheavy hydrogen halides

Abstract

The bonding in the hydrogen halides HI, HAt and HUus (Uus = element 117) has been studied using four-component Dirac-Hartree-Fock calculations and finite basis sets. The calculations show that the effect of spin-orbit splitting on the valence p-orbital dominates the bonding for the compound of the superheavy element, and even for the sixth row the spin-orbit interaction should be treated self-consistently for an accurate description of the electronic structure.