Hydration of Barium Monohydroxide in (H<sub>2</sub>O)<sub>1-3</sub> Clusters : Theory and Experiment

The ionization energies (IE<sub>e'</sub>s) of small BaOH(H<sub>2</sub>O)<sub>m</sub> 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 ra...

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Autores principales: Cabanillas Vidosa, Iván, Rossa, Maximiliano, Pino, Gustavo Ariel, Ferrero, Juan Carlos, Cobos, Carlos Jorge
Formato: Articulo
Lenguaje:Inglés
Publicado: 2013
Materias:
Ciencias Exactas
Solvation
Water clusters
Alkaline-earth containing radicals
Ionization energies
Ab initio calculations
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/104437
http://hdl.handle.net/11336/7641
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-104437
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
Solvation
Water clusters
Alkaline-earth containing radicals
Ionization energies
Ab initio calculations
spellingShingle Ciencias Exactas
Solvation
Water clusters
Alkaline-earth containing radicals
Ionization energies
Ab initio calculations
Cabanillas Vidosa, Iván
Rossa, Maximiliano
Pino, Gustavo Ariel
Ferrero, Juan Carlos
Cobos, Carlos Jorge
Hydration of Barium Monohydroxide in (H<sub>2</sub>O)<sub>1-3</sub> Clusters : Theory and Experiment
topic_facet Ciencias Exactas
Solvation
Water clusters
Alkaline-earth containing radicals
Ionization energies
Ab initio calculations
description The ionization energies (IE<sub>e'</sub>s) of small BaOH(H<sub>2</sub>O)<sub>m</sub> 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 IE<sub>e'</sub>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 H<sub>2</sub>O 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(H<sub>2</sub>O)<sub>1-3</sub> 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.
format Articulo
Articulo
author Cabanillas Vidosa, Iván
Rossa, Maximiliano
Pino, Gustavo Ariel
Ferrero, Juan Carlos
Cobos, Carlos Jorge
author_facet Cabanillas Vidosa, Iván
Rossa, Maximiliano
Pino, Gustavo Ariel
Ferrero, Juan Carlos
Cobos, Carlos Jorge
author_sort Cabanillas Vidosa, Iván
title Hydration of Barium Monohydroxide in (H<sub>2</sub>O)<sub>1-3</sub> Clusters : Theory and Experiment
title_short Hydration of Barium Monohydroxide in (H<sub>2</sub>O)<sub>1-3</sub> Clusters : Theory and Experiment
title_full Hydration of Barium Monohydroxide in (H<sub>2</sub>O)<sub>1-3</sub> Clusters : Theory and Experiment
title_fullStr Hydration of Barium Monohydroxide in (H<sub>2</sub>O)<sub>1-3</sub> Clusters : Theory and Experiment
title_full_unstemmed Hydration of Barium Monohydroxide in (H<sub>2</sub>O)<sub>1-3</sub> Clusters : Theory and Experiment
title_sort hydration of barium monohydroxide in (h<sub>2</sub>o)<sub>1-3</sub> clusters : theory and experiment
publishDate 2013
url http://sedici.unlp.edu.ar/handle/10915/104437
http://hdl.handle.net/11336/7641
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AT pinogustavoariel hydrationofbariummonohydroxideinhsub2subosub13subclusterstheoryandexperiment
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