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

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journal contribution
posted on 2006-04-13, 00:00 authored 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.