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• W2022065614 startingPage "166" @default.
• W2022065614 abstract "The electron capture dissociation (ECD) of [Mg(H2O)n]2+ clusters is examined using ab initio electronic structure methods to interpret experimental data on [Mg(H2O)n]2+ and [Ca(H2O)n]2+. Calculations are performed on Mg2+(H2O)n clusters containing a full first hydration shell plus one or two additional water molecules positioned to represent second- and third-shell molecules. The propensity of the Mg-containing clusters to undergo fragmentation primarily into [Mg(H2O)n−m]1+ + m H2O (m = 10) for n > 17 but primarily into [Mg(OH)(H2O)n−k]1+ + H + (k−1) H2O (k−1 = 10) for n < 17 (for Ca-containing clusters, the transition occurs near n = 22) is rationalized in terms of a model in which: For Mg with n < 17 (<22 for Ca), the second hydration shell is not filled, so electron attachment can occur either directly into an OH σ* orbital of a first-shell water molecule or into a Rydberg orbital surrounding the cluster, after which electron transfer to a first-shell OH σ* orbital occurs, liberating an H atom and generating OH−. The experimental observation that 10 water molecules are released is shown to favor a mechanism in which electron attachment to a Rydberg orbital occurs first and is followed by transfer to an OH σ* orbital. For Mg with n > 17, the second hydration shell is posited to be filled, and it is shown that electron attachment to a second-shell water OH σ* orbital is unlikely. So, electron attachment to a surface-localized Rydberg orbital of the [Mg(H2O)n]2+ cluster takes place in a 5-eV exothermic process that boils off ca. 10 water molecules. No OH− + H is formed in such cases." @default.
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• W2022065614 creator A5054861890 @default.
• W2022065614 date "2008-11-01" @default.
• W2022065614 modified "2023-09-25" @default.
• W2022065614 title "Theoretical study of electron capture dissociation of [Mg(H2O)n]2+ clusters" @default.
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• W2022065614 doi "https://doi.org/10.1016/j.ijms.2008.05.018" @default.
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