Structural Parameters and Thermodynamics of the Formation of Molecular Water Clusters
- Authors: Berezin K.V.1, Kozlov O.V.1, Chernavina M.L.1, Lihter A.M.2, Smirnov V.V.2, Mihajlov I.V.2, Grechuhina O.N.3
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Affiliations:
- Chernyshevsky Saratov State University
- Astrakhan State University
- Caspian Institute of Maritime and River Transport
- Issue: Vol 12, No 1 (2018)
- Pages: 44-49
- Section: Article
- URL: https://journal-vniispk.ru/1027-4510/article/view/194734
- DOI: https://doi.org/10.1134/S1027451018010068
- ID: 194734
Cite item
Abstract
The formation of molecular water clusters is simulated using the theoretical density functional theory/ B3LYP/6-311+G(d,p) method. The spatial configurations of 29 clusters with 2 to 28 water molecules are calculated. The dipole moments, the complete complex-formation enthalpy, and the enthalpy of the successive joining of water molecules are determined with the basis-set superposition error taken into account. The features of the geometric structure and the hydrogen-bond strength of water clusters are analyzed on the basis of the obtained theoretical data. The complex-formation enthalpy is revealed to depend periodically on the number of water molecules in a cluster. It is found that clusters with molecules whose number is a multiple of four are energetically most advantageous. When a molecular cluster is built starting with 17 molecules, the cluster structure is changed, resulting in that one end of the complex rolls up into a prismatic configuration.
About the authors
K. V. Berezin
Chernyshevsky Saratov State University
Email: ivan.mikhailov92@gmail.com
Russian Federation, Saratov, 410012
O. V. Kozlov
Chernyshevsky Saratov State University
Email: ivan.mikhailov92@gmail.com
Russian Federation, Saratov, 410012
M. L. Chernavina
Chernyshevsky Saratov State University
Email: ivan.mikhailov92@gmail.com
Russian Federation, Saratov, 410012
A. M. Lihter
Astrakhan State University
Email: ivan.mikhailov92@gmail.com
Russian Federation, Astrakhan, 414056
V. V. Smirnov
Astrakhan State University
Email: ivan.mikhailov92@gmail.com
Russian Federation, Astrakhan, 414056
I. V. Mihajlov
Astrakhan State University
Author for correspondence.
Email: ivan.mikhailov92@gmail.com
Russian Federation, Astrakhan, 414056
O. N. Grechuhina
Caspian Institute of Maritime and River Transport
Email: ivan.mikhailov92@gmail.com
Russian Federation, Astrakhan, 414014
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