Hydration of Barium Monohydroxide in (H2O)1-3 Clusters: Theory and Experiment

IVÁN CABANILLAS-VIDOSA; MAXIMILIANO ROSSA; GUSTAVO A. PINO; JUAN C. FERRERO; CARLOS J. COBOS

AMER CHEMICAL SOC

Lugar: Washington; Año: 2013 vol. 117 p. 4997 - 4997

he 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 o