Quantum simulations of neutral water clusters and singly-charged water cluster anions

TL;DR

This study uses classical and quantum simulations to analyze the structure and stability of large water clusters and their anions, revealing quantum effects influence the size at which excess electrons stabilize.

Contribution

It introduces a combined classical and quantum computational approach to study large water clusters and their anions, highlighting quantum effects on electron stabilization.

Findings

Quantum effects slightly influence water cluster properties.

Electron stabilization occurs at smaller clusters when quantum effects are included.

Water cluster sizes studied range from 20 to 573 molecules.

Abstract

We report a computational study of the structural and energetic properties of water clustersand singly-charged water cluster anions containing from 20 to 573 water molecules. We have used both a classical and a quantum description of the molecular degrees of freedom. Water intra and inter-molecular interactions have been modelled through the SPC/F model, while the water-excess electron interaction has been described via the well-known Turi-Borgis potential. We find that in general the quantum effects of the water degrees of freedom are small, but they do influence the cluster-size at which the excess electron stabilises inside the cluster, which occurs at smaller cluster sizes when quantum effects are taken into consideration.