Fig. 1: Computed potential energies curves for the anthracene excimer. | npj Computational Materials

Fig. 1: Computed potential energies curves for the anthracene excimer.

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

Fig. 1

Shown are the adiabatic ground state (Eg), the in-phase and out-phase combinations of locally excited singlet (La+ and La−) and triplet (T+ and T−) states, stabilized by mixing with the resonance states of forward and backward charge transfer states. Vertical gray lines indicate the position of the shown structures on the abscissa. Energies are given in electron volts relative to the separated monomers in the ground state.

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