PES

thingiverse

The reaction dynamics of the hydroxyl radical plus hydrogen (OH + H) involve an intricate potential energy landscape that governs the pathway towards products such as H2O. As we delve deeper into the molecular structure, a profound influence becomes evident: electronic reorganization upon bond formation dictates the reactive trajectories with stark precision. Electron donation plays a critical role in orchestrating these dynamic processes by inducing symmetry lowering, thus initiating orbital mixing conducive to an early and distinct step of C–H abstraction leading directly to an O-centered transition state. To navigate this reaction coordinate effectively, knowledge about intermediate structures – such as OH + H** forming OHH – must be accurately mapped. With an improved understanding of these pre-reactive geometries at play, we can proceed further towards characterizing and identifying reactive sites essential in shaping the final outcome: either via concerted elimination of water or, on the contrary, through a step-wise process involving temporary complexation before discharging as neutral species like O(**) + HH(*).