Natural orbital occupation numbers of UHF spin contaminated singlets for and . Orbitals are numbered as a fraction of the total π space (i.e., or for the π orbital of or , respectively).
Unpaired electron density of singlet (top) and triplet (bottom), (left) and (right) plotted at isovalue 0.006 Å−3, with shading determined by the sign of the spin density as described in the text.
Natural orbital occupation numbers from O2 calculations on singlet and . Orbitals are numbered as a fraction of the total π space.
Quantification of spin symmetry breaking in fullerene systems. ΔE = E RHF − E UHF and number of unpaired electrons as described in the text.
Calculated E triplet − E singlet from restricted and unrestricted HF and MP2 compared to experimental literature values of and .
Article metrics loading...
Full text loading...