RELATIVISTIC ALL-VALENCE-ELECTRON SCF-MO RESULTS FOR COVALENT DIATOMIC MOLECULES INVOLVING Au THROUGH Bi

$^{1}$ Y.S. Lee, W.C. Ermler, K.S. Pitzer, and A.D. McLean, J. Chem. Phys., 70, 288 (1979).Author Institution: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’ $s^{1}$. 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