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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.
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Chemical Sciences
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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: 2017-12-07Bibliographically approved

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Roca Sanjuán, Daniel

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