Figure 2.

a) Molecular orbitals most involved in the low‐lying excited states (³LE, ³CT and ¹CT) considered herein. b) Nuclear displacements, corresponding to a torsion of the D–A angle, associated with the lowest molecular normal mode (v ₁) of PTZ‐DBTO2. c) Potential energy curves of the low‐lying excited states (³LE=red, ³CT=blue and ¹CT=black) relative to the ³LE energy minimum calculated using TDDFT (dots). The solid lines corresponds to the fit of the model vibronic coupling Hamiltonian to these potentials.