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. (C) 2001 Elsevier Science B.V. All rights reserved.