In this project in the Theoretical and Computational Physical Chemistry Program of the Chemistry Division, Professor Ermler will study relativistic effects on the bonding and spectroscopic properties of molecules and clusters containing heavy elements. Relativistic effective core potentials will be derived for lanthanide and actinide elements using computer programs that incorporate two-component atomic spinor basis sets and intermediate angular momentum coupling with configuration interaction. Defects, vacancies, electronic states, geometries, energies, and surface properties of Group IIA elements and of semiconductor clusters containing Pb, Bi, and I will be studied. The work will be coordinated with experimental scanning tunnelling microscopy and optical absorption spectroscopy of evaporated colloidal suspensions.
