The Electron Attachment Energy of the Aqueous Hydroxyl Radical Predicted from the Detachment Energy of the Aqueous Hydroxide Anion
- Publikationstyp:
- Zeitschriftenaufsatz
- Metadaten:
-
- Autoren
- Christopher Adriaanse
- Marialore Sulpizi
- Joost VandeVondele
- Michiel Sprik
- Autoren-URL
- https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=fis-test-1&SrcAuth=WosAPI&KeyUT=WOS:000265755800005&DestLinkType=FullRecord&DestApp=WOS_CPL
- DOI
- 10.1021/ja809155k
- Externe Identifier
- Clarivate Analytics Document Solution ID: 441FX
- PubMed Identifier: 19354219
- ISSN
- 0002-7863
- Ausgabe der Veröffentlichung
- 17
- Zeitschrift
- JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Paginierung
- 6046 - +
- Datum der Veröffentlichung
- 2009
- Status
- Published
- Titel
- The Electron Attachment Energy of the Aqueous Hydroxyl Radical Predicted from the Detachment Energy of the Aqueous Hydroxide Anion
- Sub types
- Article
- Ausgabe der Zeitschrift
- 131
Datenquelle: Web of Science (Lite)
- Andere Metadatenquellen:
-
- Autoren
- Christopher Adriaanse
- Marialore Sulpizi
- Joost VandeVondele
- Michiel Sprik
- DOI
- 10.1021/ja809155k
- eISSN
- 1520-5126
- ISSN
- 0002-7863
- Ausgabe der Veröffentlichung
- 17
- Zeitschrift
- Journal of the American Chemical Society
- Sprache
- en
- Online publication date
- 2009
- Paginierung
- 6046 - 6047
- Datum der Veröffentlichung
- 2009
- Status
- Published
- Herausgeber
- American Chemical Society (ACS)
- Herausgeber URL
- http://dx.doi.org/10.1021/ja809155k
- Datum der Datenerfassung
- 2023
- Titel
- The Electron Attachment Energy of the Aqueous Hydroxyl Radical Predicted from the Detachment Energy of the Aqueous Hydroxide Anion
- Ausgabe der Zeitschrift
- 131
Datenquelle: Crossref
- Abstract
- 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.
- Addresses
- Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
- Autoren
- Christopher Adriaanse
- Marialore Sulpizi
- Joost VandeVondele
- Michiel Sprik
- DOI
- 10.1021/ja809155k
- eISSN
- 1520-5126
- Externe Identifier
- PubMed Identifier: 19354219
- Funding acknowledgements
- Engineering and Physical Sciences Research Council: EP/F005636/1
- Open access
- false
- ISSN
- 0002-7863
- Ausgabe der Veröffentlichung
- 17
- Zeitschrift
- Journal of the American Chemical Society
- Sprache
- eng
- Medium
- Paginierung
- 6046 - 6047
- Datum der Veröffentlichung
- 2009
- Status
- Published
- Datum der Datenerfassung
- 2009
- Titel
- The electron attachment energy of the aqueous hydroxyl radical predicted from the detachment energy of the aqueous hydroxide anion.
- Sub types
- Journal Article
- Ausgabe der Zeitschrift
- 131
Datenquelle: Europe PubMed Central
- Abstract
- 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.
- Autoren
- Christopher Adriaanse
- Marialore Sulpizi
- Joost VandeVondele
- Michiel Sprik
- Autoren-URL
- https://www.ncbi.nlm.nih.gov/pubmed/19354219
- DOI
- 10.1021/ja809155k
- eISSN
- 1520-5126
- Ausgabe der Veröffentlichung
- 17
- Zeitschrift
- J Am Chem Soc
- Sprache
- eng
- Country
- United States
- Paginierung
- 6046 - 6047
- Datum der Veröffentlichung
- 2009
- Status
- Published
- Datum, an dem der Datensatz öffentlich gemacht wurde
- 2009
- Titel
- The electron attachment energy of the aqueous hydroxyl radical predicted from the detachment energy of the aqueous hydroxide anion.
- Sub types
- Journal Article
- Ausgabe der Zeitschrift
- 131
Datenquelle: PubMed
- Beziehungen:
-