Semiclassical description of Interatomic Coulombic Electron Capture in solutions

Abstract: In this work, we present a semiclassical approach to model Intermolecular Coulombic Electron Capture (ICEC) in aqueous solutions using molecular dynamics simulations with OpenMM. We investigate the behavior of an excess electron in the presence of cations (Fe$^{3+}$) in water, focusing on the influence of electron energy and cation concentration on the ICEC quantum yield. Our simulations reveal that the ICEC quantum yield approaches unity at higher concentrations and initial electron energies, while it decreases at lower concentrations due to electron energy loss before reaching the cation.