Probing the Partial Activation of Water by Open-Shell Interactions, Cl(HO).

08:00 EDT 12th September 2019 | BioPortfolio

Summary of "Probing the Partial Activation of Water by Open-Shell Interactions, Cl(HO)."

The partial chemical activation of water by reactive radicals was examined computationally for small clusters of chlorine and water, Cl^⋅ (H_2 O)_(n=1-4). Using an automated isomer-search procedure, dozens of unique, stable structures were computed. Among the resulting structural classes were intact, hydrated-chlorine isomers, as well as hydrogen-abstracted (HCl)(OH) (H_2 O)_(n-1) configurations. The latter showed increased stability as the degree of hydration increased, until n=4, where a new class of structures was discovered with a chloride ion bound to an oxidized water network. The electronic structure of these three structural classes was investigated, and spectral signatures of this hydration-based evolution were connected to these electronic properties. An ancillary outcome of this detailed computational analysis, including coupled-cluster benchmarks, was the calibration of cost-effective quantum chemistry methods for future studies of these radical-water complexes.


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This article was published in the following journal.

Name: The journal of physical chemistry. A
ISSN: 1520-5215


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