Orientational isomerism in water clusters (h2o)n = 2–5, corresponding to the complete set of oriented graphs

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Abstract

On the basis of quantum-chemical calculation X3LYP/6-311++G(2d, 2p) for orientational isomers of water clusters (H2O)n = 2–5, corresponding to the full set of oriented graphs with the number of vertices from 2 to 5, thermodynamic functions and concentrations of clusters in the gas phase have been determined. It is found that the phenomenon of orientational isomerism of water clusters must be taken into account to correctly estimate the gas-phase concentrations. For the full set of orientational isomers, the concentration of water clusters in the gas phase in saturated vapor under standard conditions is 1–2 orders of magnitude higher than the concentrations calculated only for the lowest-energy structures.

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About the authors

E. A. Shirokova

Lobachevsky State University of Nizhni Novgorod

Author for correspondence.
Email: ekashirokova@gmail.com
Russian Federation, Nizhny Novgorod

S. K. Ignatov

Lobachevsky State University of Nizhni Novgorod

Email: ekashirokova@gmail.com
Russian Federation, Nizhny Novgorod

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Supplementary files

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2. Fig. 1. Types of isomerism of water clusters: a – three types of oxygen “skeletons” for a water hexamer, b – some of the possible orientational isomers for one oxygen “skeleton”.

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3. Fig. 2. Representation of hydrogen bonds in a water cluster as directed edges of an oriented graph (according to [30]).

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4. Fig. 3. Connected undirected graphs corresponding to the water clusters considered in the work.

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5. Fig. 4. Undirected graphs that are realized for water clusters (H2O)n, n = 2–5.

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6. Fig. 5. Analysis of the transformations of oxygen “skeletons” during the optimization of the geometry of clusters (H2O)n: a – n = 3, b – n = 4, c – n = 5.

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7. Fig. 6. Distribution of (H2O)n clusters (n = 2–5) by binding energy ΔbE.

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8. Fig. 7. Isomers with the lowest ΔbE value for each oxygen “skeleton”; bond lengths are given in Å.

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