A Discrete Approach for Finding the Lowest-Energy Configurations of Small Water Polyhedra

Area of Science:

• Physical Chemistry
• Computational Chemistry
• Materials Science

Background:

• Water cluster diversity arises from hydrogen bond network topology and proton arrangements.
• Polyhedral shapes are characteristic of small water clusters and gas hydrate cavities.
• Structurally homogeneous clusters, where all molecules are equivalent, are theoretically significant.

Purpose of the Study:

• Investigate the energetics of proton configurations in three-coordinated water polyhedra (<20 molecules).
• Classify proton configurations using the strong and weak effective H-bonds (SWEB) model.
• Identify low-energy configurations for polyhedral water clusters.

Main Methods:

• Utilized a discrete model for intermolecular interactions.
• Employed the strong and weak effective H-bonds (SWEB) model for energy classification.
• Selected low-energy configuration candidates based on H-bond types, dipole moment, and molecular positions.

Main Results:

• Analyzed energetics of proton configurations in polyhedral water clusters.
• Identified key factors influencing cluster energy: H-bond types, dipole moment, and molecular arrangement.
• Provided a systematic classification of proton configurations.

Conclusions:

• Proton arrangement significantly impacts water cluster energetics beyond H-bond topology.
• The discrete model and SWEB approach are effective for studying polyhedral water clusters.
• Findings contribute to understanding water structure in confined environments like gas hydrates.