Formation of charged H3O+ and OH– fragments at consistent shifts of protons in water clusters
- Авторы: Bednyakov A.1, Novakovskaya Y.1
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Учреждения:
- Department of Chemistry
- Выпуск: Том 90, № 9 (2016)
- Страницы: 1813-1821
- Раздел: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/168737
- DOI: https://doi.org/10.1134/S0036024416090041
- ID: 168737
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Аннотация
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.
Об авторах
A. Bednyakov
Department of Chemistry
Автор, ответственный за переписку.
Email: al.s.bednyakov@gmail.com
Россия, Moscow, 119234
Yu. Novakovskaya
Department of Chemistry
Email: al.s.bednyakov@gmail.com
Россия, Moscow, 119234