Fig. 4 | Nature Communications

Fig. 4

From: Time-resolved molecular dynamics of single and double hydrogen migration in ethanol

Fig. 4

Molecular dynamics for H+ + H2O+ + C2H3+. al Newton and mx Dalitz plots for the triple coincidence channel H+ + H2O+ + C2H3+. Panels ad and mp are for 0–5 eV KER and el and qx are for 5 to 13 eV KER. The high KER region is split into eh and qt which shows the dynamics for the events with p < 20 a.u. and il and ux for the events with p > 20 a.u. The time bins are the same for each column and are from left to right 0–150, 260–410, 460–610, and 660–810 fs (with the center of the time bin denoted). Note that the ellipses are only drawn to help guide the eye, and the color scale, given on the left of the plots range from less counts (bluer) to higher concentration of counts (redder). The blue, green and red shaded boxes show snapshots of the final states reached after the pump step in typical trajectory calculations for the three channels leading to H+ + H2O+ + C2H3+ after the probe step: low KER, high KER inner arch, and high KER outer arch, respectively. Movie frames for the earlier stages of the corresponding fragmentation processes are given in the SI. Panel y shows Dalitz plot simulations considering different breakup mechanisms. Features labeled i (blue), ii (green), and iii (red) are for sequential bond breaking with C2H3+, H2O+, and H+ being the first fragment ejected, respectively, and can be related via color to the first step of the breakup processes shown in the shaded boxes of (b)

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