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• W2063508049 abstract "Ab initio molecular dynamics simulations were performed with the aim to follow two scenarios for an excess electron in cold water clusters. In the first one, an electron is attached to a quenched neutral cluster. Such an electron, initially very delocalized and loosely bound, shrinks somewhat and increases its vertical detachment energy to 1−1.5 eV within several picoseconds. Unlike in warm liquid clusters, the electron in this cold system does not, however, reach a more compact and strongly bound structure. In contrast, if an equilibrated negatively charged water cluster with a well-localized excess electron is instantaneously quenched to ∼0 K, the electron remains strongly bound in a water cavity and practically does not change its size and binding energy. These results have important consequences for detailed interpretation of photoelectron spectroscopy measurements of electrons solvated in aqueous clusters and liquid water microjets." @default.
• W2063508049 created "2016-06-24" @default.
• W2063508049 creator A5016432225 @default.
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• W2063508049 date "2010-07-19" @default.
• W2063508049 modified "2023-09-30" @default.
• W2063508049 title "Electrons in Cold Water Clusters: An ab Initio Molecular Dynamics Study of Localization and Metastable States" @default.
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• W2063508049 doi "https://doi.org/10.1021/jp1049028" @default.
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