Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 119, Issue 4, Pages 752-766Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp509698y
Keywords
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Funding
- Center for High-Performance Computing at the University of Utah
- National Science Foundation [ACT-1053575]
- University of Utah
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Ionized water clusters serve as a model of water-splitting chemistry for energetic purposes, as well as postradiolytic events in condensed-phase systems. Structures, properties, and relative energies are presented for oxidized water clusters, (H2O)(n=1-5)(+), using equation-of-motion coupled-cluster theory approaches. In small clusters, an ion-radical contact pair OH center dot center dot center dot H3O+ is known to form upon ionization. The transition from n = 4 to n = 5 molecules in the cluster, however, is found to demarcate a size regime in which a propensity for the ion and radical to separate exists. This trend is consistent with recent experimental vibrational analyses. Decomposition of the cluster energetics reveals that preferential solvation of the hydronium cation by water serves as the dominant driving force for this pair separation, which should persist in larger clusters and bulk water ionization.
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