Skip to main content
. 2021 Sep 20;125(38):8386–8396. doi: 10.1021/acs.jpca.1c05839

Figure 4.

Figure 4

(a–c) Representative trajectories for the HO + HBr (ν = 0) reaction, together with the contour representation of the potential energy surface plotted as a function of the lengths of the forming and breaking bonds. The rest of the geometrical parameters are set to their value at the saddle point of the PES. The collision energy is 0.05 kJ/mol. The contour lines are drawn in 1 kJ/mol steps. The magenta horizontal line is a guide to the eye near the outer turning point of HBr vibration at v = 0. Note that the other coordinates also change during the course of the reaction; thus, the section of the PES along the r(O–H)–r(H–Br) plane in reality also varies slightly between successive time steps. Panel (d) is a magnified view of the same cut of the PES, with energy spacing 0.2 kJ/mol.