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• W2027965162 abstract "Energetics and geometrical structures of neutral, (H2O)n, and ionized, (H2O)n+, water clusters, with n = 2−5, are investigated using local-spin-density functional electronic structure calculations with exchange-correlation gradient corrections. While the ground-state structures of the neutral clusters are hydrogen-bonded cyclic ones, those of the molecular ions are noncyclic. The lowest energy isomers of the ionized (H2O)n+ clusters contain a hydrazine-like fragment, (H2OOH2)+, hydrogen-bonded to the extra water molecules. Higher energy isomers of the cluster ions are based on hydrogen bonding to a disproportionated fragment, (H3O)+OH." @default.
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• W2027965162 date "1997-01-01" @default.
• W2027965162 modified "2023-09-23" @default.
• W2027965162 title "Structure and Energetics of Ionized Water Clusters: (H₂O)<i>_n</i>⁺, <i>n</i> = 2−5" @default.
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• W2027965162 doi "https://doi.org/10.1021/jp962761n" @default.
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