Fig. 2: Characterization of the different PESs to describe the reaction from syn-Criegee to VHP.
From: Outlier-detection for reactive machine learned potential energy surfaces
A Minimum energy path (MEP) from syn-Criegee to VHP. The zero energy is the corresponding value for the optimized structure of VHP. B Variation of the energy along minimum dynamic path (MDP) using the different ML-PESs starting from the optimized TS. C Time series of the reaction coordinate (q = rCH−rOH) from the MDP. D Energy distribution from MD simulations using the different PESs. Note that the x axis is on a logarithmic scale. Starting from (syn)-Criegee, the system was simulated for 500 ps with a time step of 0.1 fs. The inset shows the time series of the energy for DER-M. The high-frequency oscillations on the product side (VHP) in B have a period of ~10 fs corresponding to a frequency of ~3500 cm−1 characteristic of the OH-stretch vibration, whereas the low-frequency oscillation in C is due to the azimuthal rotation of the -OH group.
