Figure 4: Trajectories using the I2S model superimposed on a restricted ground PES.
From: Bond selectivity in electron-induced reaction due to directed recoil on an anisotropic substrate
The restricted cut through the ground potential-energy hypersurface was obtained by varying only the two C-I bond distances at a fixed bond angle of 120°. The trajectory from the I2S model was based on a full molecular dynamics calculation using all 192 atoms in the system. (a) The trajectory for one electron added to the I atom of the AL bond, C-I(AL). (b) The trajectory for one electron added to the I atom of the AC bond, C-I(AC). The energy values shown are relative to the initial state (IS). The yellow arrow in the trajectories encompass the 20 fs duration of the repulsion on the anionic PES; the red line indicates the subsequent ∼3 ps motion on the ground PES. I2S, Impulsive Two-State.
