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How Long-Range Are Three-Body "Exchange" Interactions in Liquid Water?

Ommair Ishaque1, John W Melkumov1,2, Krzysztof Szalewicz1

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Summary
This summary is machine-generated.

Long-range three-body exchange interactions significantly impact liquid water density but not other properties. Including these effects improves water models, especially for density calculations dependent on temperature.

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Area of Science:

  • Computational chemistry
  • Physical chemistry
  • Molecular modeling

Background:

  • Three-body interactions are vital for accurate water modeling, comprising polarization and exchange terms.
  • Exchange interactions are complex, often damped or truncated due to computational cost (N^3 scaling) and fitting challenges.
  • Current models often simplify or omit long-range three-body exchange effects.

Purpose of the Study:

  • To investigate the impact of long-range three-body exchange interactions on water simulations.
  • To determine which properties of water are sensitive to these specific interactions.
  • To provide insights into discrepancies between theoretical and experimental water density data.

Main Methods:

  • Systematically extending the average intermolecular separation (R_ab) of included trimers in simulations.
  • Utilizing symmetry-adapted perturbation theory for rationalizing findings.
  • Comparing simulation results with and without extended long-range three-body exchange interactions.

Main Results:

  • Long-range three-body exchange interactions are crucial for accurately predicting liquid water density (ρ(T)) across temperatures.
  • These effects are negligible for most other water properties.
  • Non-polarization three-body effects decay as 1/R_ab^n at large separations, not exponentially, impacting water structure and density significantly due to anisotropy.

Conclusions:

  • High-accuracy water models must incorporate long-range three-body exchange interactions, particularly for density predictions.
  • The anisotropy of these interactions is key to their strong influence on liquid water's temperature-dependent density.
  • This study helps resolve theoretical-experimental discrepancies in water density.