uu.seUppsala University Publications
Change search
ReferencesLink to record
Permanent link

Direct link
Ab initio determination of the ionization potentials of water clusters (H2O)n (n=2-6)
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
2012 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 136, no 24, 244306- p.Article in journal (Refereed) Published
Abstract [en]

High-level quantum-chemical ab initio coupled-cluster and multiconfigurational perturbation methods have been used to compute the vertical and adiabatic ionization potentials of several water clusters: dimer, trimer, tetramer, pentamer, hexamer book, hexamer ring, hexamer cage, and hexamer prism. The present results establish reference values at a level not reported before for these systems, calibrating different computational strategies and helping to discard less reliable theoretical and experimental data. The systematic study with the increasing size of the water cluster allows obtaining some clues on the structure and reductive properties of liquid water. 

Place, publisher, year, edition, pages
2012. Vol. 136, no 24, 244306- p.
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-178108DOI: 10.1063/1.4730301ISI: 000305881100017OAI: oai:DiVA.org:uu-178108DiVA: diva2:542022
Available from: 2012-07-27 Created: 2012-07-27 Last updated: 2012-07-27Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Roca Sanjuán, Daniel
By organisation
Theoretical Chemistry
In the same journal
Journal of Chemical Physics
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 421 hits
ReferencesLink to record
Permanent link

Direct link