Fig. 2: Potential energy curves of the adiabatic ground state, the first three singlet valence excited states, and the NH3 to F2 charge transfer state as a function of N-F distance (angstroms) of the NH3…F2 complex. | npj Computational Materials

Fig. 2: Potential energy curves of the adiabatic ground state, the first three singlet valence excited states, and the NH3 to F2 charge transfer state as a function of N-F distance (angstroms) of the NH3…F2 complex.

From: Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states

Fig. 2

All calculations are performed using MSDFT with the M06-2X functional and cc-pVDZ basis set and energies are given relative to the fully separated monomers. The first two excited states consist of two degenerate states and adiabatic states are labeled corresponding to those at long inter-fragment distances, which are different at short distances.

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