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. Author manuscript; available in PMC: 2010 Jun 25.
Published in final edited form as: J Phys Chem A. 2009 Jun 25;113(25):7054–7063. doi: 10.1021/jp810119k

Figure 5.

Figure 5

Energies of the eight highest energy occupied Kohn Sham molecular orbitals (B3LYP/6–311+G(2df,2p)) of Ph-P=P-Ph at a series of τ1 = τ2 phenyl twist angles. Symmetry designations derive from the constrained planar conformation (τ1 = τ2 = 0°). The two frontier orbitals in the simple model, single-configuration model are in blue. For comparison to results from optimization at the B3LYP/6–31+G(d,p), see Supplemental Information.