A b i n i t i o calculations of potential energy curves of Hg2 and TlHg

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Abstract
Potential energy curves for electronic states of Hg2 and TlHg are presented and analyzed. They are derived using large scale configuration interaction procedures for the valence electrons, with the core electrons represented by ab initio relativistic effective potentials. The effect of spin‐orbit coupling are investigated for the low‐lying excimer states. It is determined that neither system possesses strongly bound electronic states for which transitions to the repulsive ground states are optically allowed.