Calculation of the size dependence of the ionization energy and autoionization energy of Hg-clusters

To study the transition from van der Waals to metallic bonding we calculate the size dependence of the ionization energy and 5d→6p autoionization energy of Hg _n -clusters using a parametrized LCAO model. Our results are in good qualitative agreement with experiment. Comparison with experimental results suggests that electron correlations play an important role for the transition from localized (van der Waals-like) to delocalized (covalent or metallic) electronic states occuring in Hg _n atn?13–19.