Fig. 4: Simulated dynamics of UV-excited QC.
From: Ultrafast electronic relaxation pathways of the molecular photoswitch quadricyclane
The simulations are separated into the fast valence mechanism (top row, corresponding to trajectories starting on the S2 state) and the slow Rydberg mechanism (bottom row, trajectories originating on the S3/4 Rydberg states). A zoomed-in depiction of the first 200 fs is shown in Extended Data Fig. 6. a, False-colour maps for average carbon–carbon distance rCC = (r12 + r34)/2 versus time (Methods). The left and right sides show the nuclear dynamics in the excited states and the ground state (S0), respectively. b, Populations of the electronic states as a function of time, where Sn ≥ 2 shows the cumulative population of the excited states other than S1. These plots also show the fraction of molecules with NBD-like geometry (defined as rCC > 2.0 Å). c, Simulated TRPES data, convoluted by Gaussian functions with full-width at half-maximum of 0.1 eV and 94 fs. Signals with BE > 3 eV (below the horizontal dashed line) have been multiplied by a factor of three prior to display.
