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Quantum Simulation Quantum Chemistry

Semiclassical description of intermolecular Coulombic electron capture in solutions.

PubMed
Authors: Sisourat N

Year

2026

Paper ID

75376

Status

Peer-reviewed

Abstract Read

~2 min

Abstract Words

87

Citations

0

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) 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.

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  • This paper contributes to the Quantum Simulation research area in the Quantum Articles archive.
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  • In this work, we present a semiclassical approach to model intermolecular Coulombic electron capture (ICEC) in aqueous solutions using molecular dynamics simulations with OpenMM.

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References & Citation Signals

[1] DOI https://doi.org/10.1039/d6cp00912c [2] Publisher https://pubmed.ncbi.nlm.nih.gov/42464690/

Local Citation Graph (Related-Paper Links)

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External citation index: OpenAlex citation signal • updated 2026-10-20 11:56:28

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