Formation of charged H3O+ and OH– fragments at consistent shifts of protons in water clusters

Resumo

Probable paths of consistent shifts of bridge protons within the hexamolecular rings of dodecamer water cluster at different arrangement of neighboring molecules are determined. As with individual rings, consistent shifts of protons in molecular cages are found to be promoted by contraction/extension of the oxygen skeleton. Transition states characterized by the formation of different numbers of such charged fragments as H₃O^δ+, H₅O₂^δ+, and OH^–, are identified. Conditions of the relatively long-term (about picoseconds) existence of the fragments in cluster systems are determined.