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arXiv · 2203.00375

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

Alfonso Gijón·Eduardo R. Hernández
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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.

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Alfonso Gijón, Eduardo R. Hernández. 2022-03-01. Quantum simulations of neutral water clusters and singly-charged water cluster anions. https://doi.org/10.1039/d2cp01088g

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