Fig. 8: Nitrogen K-edge TRXAS spectra calculated along two representative SP1mt surface hopping trajectories.
a, c Show spectra calculated along trajectories undergoing Cspiro–N and Cspiro–O bond cleavage, respectively. The time evolution of the Cspiro–N and Cspiro–O bond lengths (bl) along the two trajectories is shown in (b, d) respectively. The initial electronic states for the XAS spectra shown in panels (a, c) are the active states from the surface hopping simulations, which are indicated by the color coding of the bond lengths in (b, d). The red markers in (a, c) represent the energy required for excitation from the active electronic state to the lowest-lying core-excited state. No energy shift has been applied to the spectra, which were calculated using RASSCF.
