Birth of the Hydrated Electron via Charge-Transfer- to-Solvent Excitation of Aqueous Iodide (vol 14,pg 870,2023)

Summary: A new simulation method is used to directly study the generation of hydrated electrons from the charge-transfer-to-solvent state. The simulations reveal a two-step process involving ionization and solute reorganization leading to the equilibrated ground state of the solvated electron. This methodology has implications for photochemical electron transfer processes in solution, with potential application in photocatalysis and energy transfer.