Fig. 2: Time-dependent geometry and charge evolution of 2-iodopyridine molecules, created from calculated XMDYN trajectories yielding I+ + N+.
From: X-ray multiphoton-induced Coulomb explosion images complex single molecules
a,b, Snapshots of the distributions of ion momenta (a) and ion positions (b) at different times (red, I+; blue, N+; black, C+; grey, H+). The origin of the coordinate frame is the molecular centre of mass, the horizontal axis points along the equilibrium position of I, and the plane of the figure is spanned by the I and N equilibrium positions such that N points upwards. The grey gridlines indicate px = pz = 0. c,d, Average interatomic distances (c) and average charges (d). The yellow area in c indicates the assumed X-ray pulse shape, namely, a Gaussian with a full-width at half-maximum of 10 fs (Extended Data Fig. 2 shows the results for the 20 fs case). In d, the average number of absorbed photons per molecule and per femtosecond are shown in green.
