Figure 3
From: Aqueous Solution Chemistry of Ammonium Cation in the Auger Time Window
Time-dependent proton (deuteron) densities along the proton (deuteron) -transfer coordinates obtained from MD simulations on the core-ionized state of the (A) \({{\rm{NH}}}_{4}^{+}{({{\rm{H}}}_{{\rm{2}}}{\rm{O}})}_{20}\) and (B) \({{\rm{ND}}}_{4}^{+}{({{\rm{D}}}_{2}{\rm{O}})}_{20}\) clusters. The initial structures were taken from liquid-phase MD simulations of the solvated ammonium cation in the ground state. Densities along the strongest (dashed line) and second strongest (dotted line) N–H bonds are shown after 7 fs, together with the ground-state proton density (thick line).
