Formation of charged H3O+ and OH– fragments at consistent shifts of protons in water clusters
Autor: | Yu. V. Novakovskaya, A. S. Bednyakov |
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Rok vydání: | 2016 |
Předmět: |
010304 chemical physics
Cluster systems Chemistry chemistry.chemical_element 010402 general chemistry 01 natural sciences Oxygen Transition state 0104 chemical sciences Crystallography Dodecameric protein Picosecond 0103 physical sciences Molecule Water cluster Physical and Theoretical Chemistry Atomic physics |
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 |
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