Formation of charged H 3 O +  and OH –  fragments at consistent shifts of protons in water clusters

A. S. Bednyakov; Yu. V. Novakovskaya

doi:10.1134/S0036024416090041

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

Authors: Bednyakov A.S.¹, Novakovskaya Y.V.¹
Affiliations:
1. Department of Chemistry
Issue: Vol 90, No 9 (2016)
Pages: 1813-1821
Section: 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

Cite item

Full Text

Open Access
Restricted Access

Access granted
Restricted Access

Subscription Access

Abstract
About the authors
References
Statistics

Abstract

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.

Keywords

water clusters, large amplitude motions, consistent vibrations of bridge protons, frequencies, nonempirical calculations

About the authors

A. S. Bednyakov

Department of Chemistry

Author for correspondence.
Email: al.s.bednyakov@gmail.com
Russian Federation, Moscow, 119234

Yu. V. Novakovskaya