jp060888z_si_001.pdf (45.45 kB)

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

Download (45.45 kB)
journal contribution
posted on 13.04.2006, 00:00 by Clinton S. Nash, Wesley W. Crockett
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.

History