Figure 5.
(a) Adiabatic/spin-diabatic potential energies along a trajectory initiated from the S3 (1T1g) state at the FC geometry with zero velocities. The active (classically populated) state is marked by circles. For clear visibility, the energies of the two upper singlet (S2, S3) and quintet (Q2, Q3) excited states as well as the T2 and T5 triplet states are not shown. (b) ISC (hopping) geometries marked in (a), given in dimensionless mass-frequency weighted normal coordinates: green, singlet–triplet ISC; red, triplet–quintet ISC.