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Permanent URL to this publication: http://dx.doi.org/10.5167/uzh-19938

Adriaanse, C; Sulpizi, M; VandeVondele, J; Sprik, M (2009). The Electron Attachment Energy of the Aqueous Hydroxyl Radical Predicted from the Detachment Energy of the Aqueous Hydroxide Anion. Journal of the American Chemical Society, 131(17):6046-6047.

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Combining photoemission and electrochemical data from the literature we argue that the difference between the vertical and adiabatic ionization energy of the aqueous hydroxide anion is 2.9 eV. We then use density functional theory based molecular dynamics to show that the solvent response to ionization is nonlinear. Adding this to the experimental data we predict a 4.1 eV difference between the energy for vertical attachment of an electron to the aqueous hydroxyl radical and the corresponding adiabatic electron affinity. This places the state accepting the electron only 2.2 eV below vacuum or 7.7 eV above the edge of the valence band of water.

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
DDC:540 Chemistry
Date:8 April 2009
Deposited On:31 Jul 2009 10:49
Last Modified:05 Jun 2014 13:50
Publisher:American Chemical Society
Publisher DOI:10.1021/ja809155k
Citations:Web of Science®. Times Cited: 26
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Scopus®. Citation Count: 29

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