From a localized H3O radical to a delocalized H3O+⋯e− solvent-separated pair by sequential hydration

• DOI: 10.1039/c1cp20764d
• Publication Date: 2011-07-13T08:31:25Z
• Authors: Frank Uhlig; Ondrej Marsalek; Pavel Jungwirth
• Keywords: Hydrogen atom; Reactivity; Moiety; Radical ion; Solvated electron; Hydronium; Solvation shell

The impact of microhydration on the electronic structure and reactivity H3O moiety is investigated by ab initio calculations. In gas phase, a radical with spin density localized its hydrogen end, which only kinetically stable readily decomposes into water molecule atom. When solvated single molecule, preserves to large extent character, however, two molecules are already capable shift most solvent. With three solvating this practically completed system best described as solvent-separated pair hydronium cation hydrated electron. proton transfer leading formation atom resemble those proton–electron in bulk water.