Matrix IR spectra and quantum-chemical calculations of the products of small nickel cluster interactions with water molecules

Reactions of Ni n clusters with water molecules were studied by IR spectroscopy in inert matrices and quantum chemistry methods. The geometric configurations, total energies, and vibrational frequencies of all the possible Ni 2 (H 2 O) and Ni 3 (H 2 O) isomers were calculated. For both systems, the main minima and transition states were found. Water was shown to dissociate to hydrogen and hydroxyl in the reactions, and, in all the complexes formed, hydrogen is situated in the bridge position on the Ni-Ni bond.