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

Abstract

The electronic structure and geometry of the superheavy group VI molecule (116)H(2) are examined and compared to those of the lighter group analogues H(2)O-PoH(2). 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.

Relativistic electronic structure studies on the heaviest elements

“…The RECP calculations have shown that the D 3h geometry is not the proper one for 117F 3 in difference from At, thus indicating that the VSERP theory is not applicable to the heaviest elements [44]. An anomalous bond angle was found in 116H 2 , an evidence for the supervalent hybridization [158].…”

First foot prints of chemistry on the shore of the Island of Superheavy Elements

“…However, a simple extrapolation scheme along the groups of the periodic table predicts that the hydrides of the element 115 and Lv shall be less stable compared to their lighter homologues. Apart from the very interesting density functional electronic structure calculations for group 16 dihydrides including LvH 2 [47] further theoretical calculations are needed regarding the thermodynamic stabilities of PoH 2 and LvH 2 and regarding the electronic structures and thermodynamic stabilities of BiH 3 and 115H 3 .…”

Oxygen, sulfur, selenium, tellurium and polonium

“…The results suggest that the chargetransfer product is always formed first, but then the majority of adducts end up with the ''T-shaped'' form where the X-X halogen bond is broken. 90 Theoretical studies of the bonding in H 2 E (E = S, Se, Te, Po, eka-Po), 91,92 and the photoelectron spectra of H 2 Se and H 2 Te have been published. 93 In addition a study of the elastic properties of PoO 2 concludes that it is expected to be a semiconductor with an indirect band gap and elastic constants similar in size to CeO 2 and ThO 2 .…”