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. Author manuscript; available in PMC: 2011 Feb 17.
Published in final edited form as: Chem Phys. 2006 Mar 31;373(1-2):71–79. doi: 10.1016/j.chemphys.2010.01.018

Fig. 4.

Fig. 4

Configurational analysis of the three lowest-lying singlet excited states of B-1 based on MNDO-PSDCI calculations. Each excited state is described as a linear combination of single or double excitations with the percent contribution of configurations shown in the circle. Only configurations contributing 2% or more are shown. Configuration with gerade-like symmetry are labeled “g” and are shown in red, and those with ungerade-like symmetry are labeled “u” and are shown in blue. Doubly excited configurations have two source (hole circles) and destination (particle arrows) symbols. “%D” shows doubly excited character of each excited state.