Knowledge Bank

Ab initio relativistic effective core potentials (REP) are derived and used in the study of covalent bonds involving the heavy atoms Au, Hg, $T\ell$, Pb, and Bi. Wave functions are computed within the $\omega -\omega$ coupling scheme dictated by the form of the REP’ $s1$. Spin-orbit coupling is consequently inherent and affects the final SCF-MO’s. The forms of the MO’s and nature of the bonding in these molecules are discussed. Comparisons with spectroscopic constants and ionization potentials are generally good.