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. 2022 Jun 19;7(26):22594–22600. doi: 10.1021/acsomega.2c01905

Figure 2.

Figure 2

Energy curves of representative states of H2+, labeled by united atom designation. Curves in the energy range from −0.18 to −0.04 Hartree are shown in the main plot, while the lowest bonding and antibonding states are shown in the lower inset. Bonding/antibonding states are drawn in solid/dashed lines. Interestingly, the 4fσ state has a local minimum around 21 Bohr; and the 4dσ state has a local maximum around 44 Bohr (see the enlarged plot in the upper inset).