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

Table 1

Estimated excited state transition rates and vibronic couplings for simulations A, B, and C.

Transition	(eV)	(eV)	(fs)	(fs)
A
1→2	0.070	0.050	13.16	19.5
1→3	0.12	0.056	11.75	32.9
1→4	0.16	0.063	10.45	38.9
B
1→2	0.050	0.042	15.67	18.9
1→3	0.09	0.049	13.43	29.3
1→4	0.12	0.052	12.66	40.0
C
1→2	0.11	0.057	11.41	21.8
1→3	0.18	0.076	8.66	28.6
1→4	0.26	0.076	8.70	50.0