Extended Data Fig. 2: Comparison of Experiment to MD simulations on two PESs.
From: Spin-dependent reactivity and spin-flipping dynamics in oxygen atom scattering from graphite
The experimental kinetic energy and angular distribution (top row) obtained for O atoms from the O2 discharge source after scattering from HOPG. Scattered atoms were detected in the 3P2 state. The plotted distribution corresponds to those atoms assigned to an incidence energy range of Ei = 0.34 ± 0.05 eV via the incoming/outgoing correlation method (Section 1.2 of the Supplementary Information). The results of MD simulations on the triplet PES (middle row) and adiabatic PES (bottom row) are shown for comparison. The simulations were performed at an incidence energy of precisely 0.34 eV. The radial coordinate corresponds to the final kinetic energy divided by the nominal incidence energy (0.34 eV). The left, center, and right columns correspond to incidence angles of 0°, −10°, and −20°, respectively. The incidence angle is indicated by a white arrow for clarity.
