Figure 3.

(a) Time evolution of the lowest energy polaritonic state during an MD simulation of 10 HBT and 1000 Rho molecules in an optical cavity resonant with the molecular excitations. Plotted in panel a are the weights of the excitations on each molecule (|β_i^LP|² in all colors; |β₁₀₀₅|², with the fifth HBT molecule excited, in orange) and cavity photon (|α^LP|², blue, eq 1). (b) Distance between the donor oxygen (O) and proton (H). About 30 fs after localization of the excitation onto the fifth HBT molecule (orange), proton transfer to the nitrogen (N) occurs, as evidenced by the increase in the O–H distance. In the remaining nine HBT molecules, the O–H distance fluctuates around the ground-state equilibrium bond length.