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

Figure 5

(a–c) Autocorrelation of the energy gap between first and second excited states for simulations A, B, and C. The correlation times for all three simulations is 8 fs. (d–f) These plots show the active IR active modes that contribute to the modulation in the CI energies of the systems. Three distinct regions are visible in each plot. The low frequency torsional modes occur between 200 and 500 cm⁻¹, the C=C stretching modes occur between 1300 and 1800 cm⁻¹, and the C-H stretching modes occur between 2800 and 3300 cm⁻¹.

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