Figure 3:
Panel (a) shows the distance between the oxygen and proton, which we use as the reaction coordinate for the excited-state proton transfer reaction (inset and see also Figure 1b) as a function of time after instantaneous excitation into the highest energy eigenstate of the molecule-cavity system, which is dominated by the S 1 state of HBQ (i.e., |β HBQ|2 ≈ 0.99, panel (c)). Panel (b) depicts the probability density of the excitonic part of the wave function |Ψexc|2 as a function of the z-coordinate (horizontal axis) and time (vertical axis). Panels (c) and (d) show the contribution of the HBQ molecule (red) and the Methylene Blue molecules (grey) to the total wave function, as well as the population of the ground state (blue). Panel (e) shows the mean squared displacement (i.e., MSDexc = ⟨z(t) − z(0)⟩2) of the excitonic wavepacket.