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. 2024 Apr 10;146(16):11272–11288. doi: 10.1021/jacs.4c00548

Figure 12.

Figure 12

Energy gap ΔE to the ground state S0 as a function of the S–S bond length of LVC/SH trajectories at different simulation times. Trajectories distinguished by spin expectation value as singlet states (⟨S2⟩ < 0.2), mixed spin states (0.2 < ⟨S2⟩ < 1.8), and triplet states (⟨S2⟩ > 1.8). Regions A and B identify clusters of trajectories characterized by energy gaps (ΔE) of 2.0 eV and S–S bond lengths of 2.1 Å (purple rectangle) and energy gaps (ΔE) around 1.0 eV and S–S bond lengths of 2.3–2.5 Å (blue rectangle), respectively.