Stability of multi-cage water structures

Abstract

An accurate calculation of the properties of water clusters requires the use of the most modern and sophisticated quantum-chemical methods. At the same time, the relative stability of configurations with different directions of hydrogen (H) bonds is largely determined by a very small number of structural parameters. The strong and weak effective bond (SWEB) model estimates the energy by the number of H-bonds that are most preferred, taking into account the interaction of the first, second and third neighbors in the H-bond network. The results of discrete structural optimization based on the SWEB model are classes of configurations with the maximum number of the most preferred types of hydrogen bonds. Initially developed for polyhedral water clusters, the SWEB model proves its applicability to other regular systems. This paper is devoted to the study of the stability of multi-cage clathrate-like structures using the SWEB model and combinatorial optimization methods. To estimate the energy of a large number of different proton configurations, the flexible non-additive AMOEBA potential is used.