Fig. 7: Potential energy surfaces and non-adiabatic population dynamics of the ZM → EP photoreaction in the off-resonant strong coupling case.
From: Dynamics of a light-driven molecular rotary motor in an optical cavity
a Polaritonic potential energy curves with respect to the dihedral angle θ and c time evolution of the populations of the polaritonic states for ωc = 2.54 eV. The relaxed scan was obtained by constraining the dihedral angle in the ground polaritonic state. e Location of the trajectories (ωc = 2.54 eV) at specific instances of time shown on scanned surfaces of the upper polaritonic (yellowish colours) \(\vert {\Phi }_{2}^{A}\big\rangle\) state, lower polaritonic (greenish colours) \(\vert {\Phi }_{1}^{A}\big\rangle\) state, and the ground polaritonic (purplish colours) \(\vert {\Phi }_{0}^{A}\big\rangle\) state with respect to the dihedral (dih) and pyramidalization (pyr) angles. The squares show trajectory points at 5 fs, the triangles at 50 fs, and the circles at 2.4 ps propagation time. The yellow markers show trajectories residing in the \(\vert {\Phi }_{2}^{A}\big\rangle\) state, the green markers show trajectories in the \(\vert {\Phi }_{1}^{A}\big\rangle\) state, and the purple markers the trajectories in the \(\vert {\Phi }_{0}^{A}\big\rangle\) state. b, d, and f The same for the cavity mode frequency ωc = 4.54 eV. The square, triangular, and circular markers in panel f show trajectory points at 5 fs, 2.0 ps, and 4.0 ps, respectively. Source data are provided as a Source Data file.
