Extended Data Fig. 3: Time-dependent geometry and charge evolution of 2-iodopyridine molecules for I⁴⁺ + N²⁺ coincidences.

Time-dependent geometry and charge evolution of 2-iodopyridine molecules for I⁴⁺ + N²⁺ coincidences. (A) Average interatomic distances and X-ray pulse shape (10fs FWHM, yellow); (B) average charge on each atom and average number of photoionizations per molecule and femtosecond (green bars). The error bars in (B) correspond to the standard error of the mean; in (A), those errors are smaller than the data point markers. In comparison to Fig. 2, the structural changes start earlier and have higher velocity. The I–C2 distance minimum is reached immediately after the end of the pulse, and the hydrogen charges rise rapidly until nearly all hydrogens are ionized 5fs after the pulse peak. A subset of the trajectories resulting in I⁴⁺ + N²⁺ ions at the end of the propagation time, calculated with a fluence of 7.5 × 10¹⁰photons/μm², was used for this figure.

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