Georgi Nadjakov Institute of Solid State Physics

Geometry-Based Description for Hydrogen Bond Organization in Small Water Clusters Derived from Spectroscopic and Quantum Chemical Data

Hydrogen-bond organization plays a central role in determining the structure and properties of water from molecular to macroscopic scales. In this study, we propose a geometry-based descriptor for small hydrogen-bonded water clusters, (H2O)n, with n = 2–6. The central element of...