361947.fig.004a
(a)
361947.fig.004b
(b)
Figure 4: Z n 2 , spinfree Hamiltonian avoiding crossing, CAMB3LYP (a) and PBE0 (b) between the two 1 Σ + 𝑔 corresponding to the asymptotes ( 4 𝑠 2 𝑆 1 + 4 𝑠 4 𝑝 1 𝑃 ) and ( 4 𝑠 2 1 𝑆 + 4 𝑠 5 𝑠 1 𝑆 ), the two 1 𝜋 𝑢 corresponding to the asymptotes ( 4 𝑠 2 𝑆 1 + 4 𝑠 4 𝑝 1 𝑃 ) and ( 4 𝑠 2 𝑆 1 + 4 𝑠 5 𝑝 1 𝑃 ); the two 3 Σ + 𝑔 states corresponding to the asymptotes ( 4 𝑠 2 𝑆 1 + 4 𝑠 4 𝑝 3 𝑃 ) and ( 4 𝑠 2 𝑆 1 + 4 𝑠 5 𝑠 3 𝑆 ). The highest 1 Σ + 𝑔 is corresponding to the asymptotes ( 4 𝑠 2 𝑆 1 + 4 𝑠 5 𝑝 1 𝑃 ), see text.