Abstract
Recently a new mechanism of proton tunneling in a prism-like water hexamer was revealed [Richardson et al., Science, 2016, 351, 1310]. The tunneling motion involves the concerted breaking of two hydrogen bonds and rotations of two nearest water molecules. Eventually, this structural transformation means flipping one of the hydrogen bonds without the creation of defects in the hydrogen bond network. On the surface of polyhedral water clusters, there are five essentially different types of hydrogen bonds, and only two of them can be changed in this manner. In this article, the topological classification of such transformations for five small water polyhedra: triangular, pentagonal, and hexagonal prisms as well as cube and polyhedron 4454, consisting of four square and four pentagonal faces, is presented. Our classification includes the enumeration of all possible one-bond-flips with consideration of the types of hydrogen bonds on the polyhedral surface. Attention is paid to the most stable proton configurations which can be studied in experiments. It was established that a number of one-bond-flip transitions between the low energy configurations are possible in clusters in the shape of triangular and pentagonal prisms.
Highlights
The properties of water and ice are still far away from a complete understanding
polyhedral water cluster (PWC) can be assigned to two-dimensional systems by the degree of correlation
In this article we present a combinatorial-topological classification of the concerted H-bond breaking by quantum tunneling for five smallest water polyhedra
Summary
It is due to the fact that the ice is not a crystal in the usual sense of the word. The crystal lattice of ice determines the position of the oxygen atoms only. The position of hydrogen atoms (protons) changes constantly.[1,2] Proton transfer along hydrogen (H–) bonds is a quantum process that has been closely studied for several decades. A considerable attention is paid to quantum tunneling in small water clusters,[3,4,5,6] taking into account the presence of powerful experimental methods of terahertz spectroscopy and high accuracy of quantum chemical calculations. The ring-polymer instanton method has been applied with much success for calculating tunneling splitting in water clusters.[7,8]
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
