Figure 3: Computed trajectories for the bond-selective reaction of mDIB using the system’s 192 atoms.
From: Bond selectivity in electron-induced reaction due to directed recoil on an anisotropic substrate
The trajectories, calculated using the I2S model with t*=20 fs, give the time evolution of the system to its final state. (a) Trajectory for one electron placed at the I atom of C-I(AL); the green circle indicates the nearest Cu atom to the C atom of C-I(AL). (b) Trajectory for one electron placed at the I atom of C-I(AC). The yellow highlights indicate that the system is in the anionic state. In (a′) and (b′) below, the time evolution of the C-I, I-Cu and C-Cu separations are shown as black, blue and green lines, respectively, for each trajectory, AL and AC. The C-Cu bond separation is measured from the Cu atom nearest to the carbon of the C-I bond: C-I(AL) in (a′) and C-I(AC) in (b′). The horizontal dotted lines give the equilibrium separations of the atomic pairs, as indicated. I2S, Impulsive Two-State.
