Fig. 4: Structural dynamics during passage through the two CIs. | Nature Communications

Fig. 4: Structural dynamics during passage through the two CIs.

From: Super-resolution femtosecond electron diffraction reveals electronic and nuclear dynamics at conical intersections

Fig. 4

a, c Measured intensity of Δ s-PDF at  ~ 1.95 Å and  ~ 2.30 Å, respectively. The brown solid lines show the results of least-squares fitting of the data with a sum of a Gaussian function and an error function. The brown dashed line indicates the center of the Gaussian function obtained from the fitting. The error bars correspond to one SD calculated through a bootstrapped data set. b, d Simulated Δ s-PDF at  ~ 1.95 Å and  ~ 2.30 Å, respectively. The orange bar graphs are the distributions of \({t}_{{{{\rm{CI}}}}_{1}}\) and \({t}_{{{{\rm{CI}}}}_{2}}\) derived from 193 trajectories in surface hopping simulations. The simulated results are convolved with a Gaussian function with 80-fs FWHM. Source data are provided as a Source Data file.

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