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

I. CABANILLAS VIDOSA; M. ROSSA; G. A. PINO; J. C. FERRERO; C. 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 theIEe?s are in good agreement with computed adiabatic ionization energies and thatBaOH(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(H 2O)1−3 clusters. A comparison is made between the closed-shell title system and the results of related theoretical studies on theopen-shell alkali monohydroxides, which allows for an interpretation of the opposite trends that are found in the cluster size dependence of the vertical ioni