Abstract
Relativistic density functional calculations were performed on Hg 2L 2 units in the Madelung potential of the solid halides (L F, Cl, Br, I) and also of Hg 2L 2 embedded in a halide surrounding. Consistent structural parameters and a consistent set of explanations of the details of structure and bonding are obtained. Our results are at variance with older powder and single crystal X-ray diffraction results on the different Hg 2L 2 compounds. The calculated HgHg bond length is nearly independent of the ligands. It contracts by 5 pm or more upon solidification of the Hg 2L 2 molecules. Experimental redetermination of some crystallographic parameters is recommended.
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