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

Autor: Yu. V. Novakovskaya, A. S. Bednyakov
Rok vydání: 2016
Předmět:
Zdroj: Russian Journal of Physical Chemistry A. 90:1813-1821
ISSN: 1531-863X
0036-0244
DOI: 10.1134/s0036024416090041
Popis: 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 H3Oδ+, H5O2δ+, and OH–, are identified. Conditions of the relatively long-term (about picoseconds) existence of the fragments in cluster systems are determined.
Databáze: OpenAIRE