Fig. 6: Simulated Kα XES signals. | Nature Communications

Fig. 6: Simulated Kα XES signals.

From: Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering

Fig. 6

a Experimental XES spectra of the [Fe(bmip)2]2+ ground state (GS, black dots), compared with the calculated GS spectrum (gray line) and the 3MC excited state spectra at the GS geometry (green line) and at the 3MC geometry (magenta line). b Calculated 3MC state XES intensity change at 6404.3 eV as a function of the Fe-ligand (L) bond length, relative to the optimal 3MC structure (black dots; black line: linear fit). Dashed lines correspond to the intensity changes at optimal (magneta) and extremal (gray) bond lengths, R = 2.066 ± 0.123 Å. c Simulation of Kα XES time-dependent intensity at 6404.3 eV (black line: experiment; red line: simulation).

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