Semiclassical description of Intermolecular Coulombic Electron Capture in solutions

TL;DR

This paper introduces a semiclassical simulation method to study Intermolecular Coulombic Electron Capture in water, revealing how cation concentration and electron energy affect the quantum yield.

Contribution

It presents a novel semiclassical approach using molecular dynamics to model ICEC in solutions, providing insights into factors influencing electron capture efficiency.

Findings

ICEC quantum yield increases with cation concentration

Higher initial electron energies lead to higher quantum yields

Electron energy loss reduces ICEC efficiency at low concentrations

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.