Abstract
Recently presented nonrelativistic and quasirelativistic energy-adjusted ab initio pseudopotentials, semiempirical core polarization potentials and energy-optimized valence basis sets for the elements Hg to Rn have been applied in molecular calculations on selected hydrides of mercury through astatine and the fluorides of radon. Spin-orbit interaction was accounted for by means of quasi-relativistic configuration interaction calculations. The reliability of the pseudopotential scheme is demonstrated by comparison of the results to available experimental data. Trends in bond lengths and dissociation energies due to relativistic and correlation effects are discussed. Predictions of spectroscopic constants for several molecules are made.
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