An Anomalous Bond Angle in (116)H₂. Theoretical Evidence for Supervalent Hybridization

The electronic structure and geometry of the superheavy group VI molecule (116)H₂ are examined and compared to those of the lighter group analogues H₂O−PoH₂. The spin−orbit interaction is found to lengthen the (116)−H bond and more importantly lead to a modest but significant H−(116)−H bond angle increase. It is suggested that the latter is the result of a rehybridization of the valence 7p orbitals with a “supervalent” 8s orbital of element 116.