Structural Parameters and Thermodynamics of the Formation of Molecular Water Clusters


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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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