Ab initio treatment of magnesium water cluster anions [Mg,nH2O]−, n ≤ 11

Abstract

Geometrical as well as electronic structures of magnesium water cluster anions with the formal stoichiometry [Mg,nH₂O]⁻, n ≤ 11, are investigated through application of various correlated ab initio methods. Different structural archetypes emerge and the excess electron localization mode within them are elucidated. Their stability against electron detachment are predicted through calculation of vertical and adiabatic detachment energies of the most stable cluster geometries. Minimum cluster sizes of vertically and adiabatically stable [Mg,nH₂O]⁻ clusters are discussed. The impact of the excess electron on cluster structures is explored and the extent of the cluster structure reorganization upon electron detachment in [Mg,nH₂O]⁻ is quantified.