Theoretical Study of the Microscopic Solvation of Alkali and Alkaline-Earth Monohydroxides in (H2O)m (m lower than or equal to 3) Clusters

MAXIMILIANO ROSSA; J. C. FERRERO; IVÁN CABANILLAS-VIDOSA; CARLOS J. COBOS

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2015 vol. 620 p. 19 - 19

density functional mPW1PW91 study of the most stable conformers of MOH(H2O)0-3 clusters (M = alkali or alkaline-earth atom) was performed, along with quantum chemistry CCSD(T,Full) calculations for M = Li and Be. The resulting binding energies for hydration, atom-charge and valence-electron distributions allow for a rationalization of the opposite trends in the cluster-size dependence of adiabatic/vertical ionization energies for the alkali and the alkaline-earth monohydroxides. The closed- and open-shell natures of the latter, respectively, determines their behaviour during initial steps of their hydration processes, whereas the ionic/covalent character of their M−OH bonds plays a minor role except for BeOH.