Chemistry Reference
In-Depth Information
Figure 4. The optimized geometries (in Å and deg) of the HBiNH isomers and relative
energies (in kcal/mol) of the pathways for isomerization of the singlet (plain line) and
triplet (dashed line) HBiNH species at the QCISD/LANL2DZdp level.
It should be noted that the order of stability of the HBiNH isomers is similar
to that calculated for the HBiPH species. For instance, for the singlet HBiNH
species, H
2
NBi is shown to be the lowest lying isomer, with
trans
-HBi=NH,
cis
-
