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dc.date.accessioned 2020-09-11T16:00:06Z
dc.date.available 2020-09-11T16:00:06Z
dc.date.issued 2013-06
dc.identifier.uri http://sedici.unlp.edu.ar/handle/10915/104437
dc.description.abstract The ionization energies (IEe's) of small BaOH(H2O)m clusters (m = 1-3), as generated in a laser vaporization-supersonic expansion source have been determined by laser photoionization experiments over the 3.65?4.55 eV energy range. Complementary ab initio studies show that the IEe's are in good agreement with computed adiabatic ionization energies, and that BaOH(H2O)m structures with a direct coordination of the Ba atom to water molecules are favored over those that are characterized by H-bonded networks involving H2O molecules and the OH group of BaOH. Additional calculations have been performed on the hydration energies for the most stable isomers of the relevant BaOH(H2O)1-3 clusters. A comparison is made between the closed-shell title system and the results of related theoretical studies on the open-shell alkali monohydroxides, which allows for an interpretation of the opposite trends that are found in the cluster size dependence of the vertical ionization energies for both series of systems, and highlights the role of the BaOH unpaired electron in its ionization process. Altogether, the present evidence suggests for the initial steps of the BaOH hydration process to be dominated by electrostatic and polarization interactions between the Ba+ and OH? ion cores, which become both increasingly solvated upon sequential addition of water molecules. en
dc.format.extent 4997-5006 es
dc.language en es
dc.subject Solvation es
dc.subject Water clusters es
dc.subject Alkaline-earth containing radicals es
dc.subject Ionization energies es
dc.subject Ab initio calculations es
dc.title Hydration of Barium Monohydroxide in (H2O)1-3 Clusters en
dc.type Articulo es
sedici.identifier.uri http://hdl.handle.net/11336/7641 es
sedici.identifier.other http://dx.doi.org/10.1021/jp312678s es
sedici.identifier.other hdl:11336/7641 es
sedici.identifier.issn 1089-5639 es
sedici.title.subtitle Theory and Experiment en
sedici.creator.person Cabanillas Vidosa, Iván es
sedici.creator.person Rossa, Maximiliano es
sedici.creator.person Pino, Gustavo Ariel es
sedici.creator.person Ferrero, Juan Carlos es
sedici.creator.person Cobos, Carlos Jorge es
sedici.subject.materias Ciencias Exactas es
sedici.description.fulltext true es
mods.originInfo.place Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas es
sedici.subtype Articulo es
sedici.rights.license Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Argentina (CC BY-NC-SA 2.5)
sedici.rights.uri http://creativecommons.org/licenses/by-nc-sa/2.5/ar/
sedici.description.peerReview peer-review es
sedici.relation.journalTitle Journal Of Physical Chemistry A es
sedici.relation.journalVolumeAndIssue vol. 117 es


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Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Argentina (CC BY-NC-SA 2.5) Except where otherwise noted, this item's license is described as Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Argentina (CC BY-NC-SA 2.5)