361947.fig.002a
(a)
361947.fig.002b
(b)
Figure 2: Z n 2 , CAMB3LYP (a) and B3LYP (b) the 20 lowest states with SFH, corresponding to the asymptotes (from below) 4 𝑠 2 1 𝑆 + 4 𝑠 4 𝑝 3 𝑃 , 4 𝑠 2 1 𝑆 + 4 𝑠 4 𝑝 1 𝑃 , 4 𝑠 2 1 𝑆 + 4 𝑠 5 𝑠 3 𝑆 , 4 𝑠 2 1 𝑆 + 4 𝑠 5 𝑠 1 𝑆 , 4 𝑠 2 1 𝑆 + 4 𝑠 5 𝑝 3 𝑃 , and 4 𝑠 2 1 𝑆 + 4 𝑠 5 𝑝 1 𝑃 , respectively. Note some of the upper curves of B3LYP show incorrect asymptotes.