Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 47(22), p. 27829-27844, 2020
DOI: 10.1039/d0cp05216g
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Role of hemibonding in the structure and ultraviolet spectroscopy of the aqueous hydroxyl radical
Journal article published in 2020 by
Bhaskar Rana 
,
John M. Herbert
,
John M. Herbert
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Abstract
The presence of a two-center, three-electron hemibond in the solvation structure of the aqueous hydroxl radical has long been debated, as its appearance can be sensitive to self-interaction error in density functional theory.