Thermochemically stable M2+OH2 complexes in the gas phase: M=Mn, Fe, Co, Ni, and Cu

The interaction of first-row transition metal ions (Mn2+ to Cu2+) with a single water molecule is presented at B3LYP and CCSD(T) levels of theory using triple-zeta quality basis sets. Transition states for the dissociation of the M2+OH2 complexes to M+ and H2O+ (i.e., M2+OH2→[M(OH2)]2+→M+++OH2) are located. The results obtained greatly support the possibility of observing all of the investigated M2+OH2 complexes as long-lived species with abundance increases toward the left-hand side in the periodic table.