Structural Progression in Clusters of Ionized Water, (H2O)n=1–5+

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Henry Eyring Center for Theoretical Chemistry, Thatcher Building for Biological and Biophysical Chemistry, University of Utah, 315 South 1400 East, Salt Lake City, Utah 84112, United States
*R. P. Steele. E-mail: [email protected]
Cite this: J. Phys. Chem. A 2015, 119, 4, 752–766
Publication Date (Web):January 7, 2015
https://doi.org/10.1021/jp509698y
Copyright © 2015 American Chemical Society
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Abstract

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···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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Cartesian coordinates of optimized isomer structures at all discussed levels of theory, energies, harmonic frequencies and intensities. This material is available free of charge via the Internet at http://pubs.acs.org.

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