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. 2022 Jul 25;5:84. doi: 10.1038/s42004-022-00701-8

Fig. 3. The S1−S0 energy gap of the instantaneous Hamiltonian H(s(x)) of N2 molecule with the bond lengths R(N−N) = 1.0, 2.0, and 3.0 Å.

Fig. 3

The ΔE(S1 − S0) values at s(x) = 0.0 and 1.0 corresponds to the energy gap of the Fock operator and the full electronic Hamiltonian, respectively.