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Breaking the 1 cm-1 Discrepancy with Experiment Limit in First-Principles Calculations of Water Dimer

Aling Jing1, Xiao-Gang Wang2, Tucker Carrington2

  • 1Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716, United States.

The Journal of Physical Chemistry Letters
|October 13, 2025
PubMed
Summary

A new water potential energy surface (PES) significantly enhances accuracy for condensed water interactions. This breakthrough improves spectral analysis and aids understanding of water's anomalous properties.

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