Quantum Simulations of Charge Separation at a Model Donor-Acceptor Interface: Role of Delocalization and Local Packing

Figure 4

(a) Excitation energies for simulations A and B for the first 200 fs following excitation to the lowest SCI state. Each colored line corresponds to the excitation energy from the ground electronic state to one of the lowest 5 singlet excited states. (b) Histogram distributions of the 5 lowest excitation energy levels over a 200 ps simulation. Throughout the simulation, colors of each histogram correspond to the time-histories plotted in (a).

(a)

(b)