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Dispersion Interactions in Water Clusters.

Emilie B Guidez1, Mark S Gordon1

  • 1Department of Chemistry, Iowa State University , Ames, Iowa 50011, United States.

The Journal of Physical Chemistry. A
|April 6, 2017
PubMed
Summary
This summary is machine-generated.

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Dispersion forces significantly impact water cluster structures. A new dispersion correction (EFP1-D) improves geometries by accounting for repulsive E7 terms, leading to larger intermolecular distances.

Area of Science:

  • Computational chemistry
  • Molecular modeling
  • Physical chemistry

Background:

  • Dispersion forces are crucial for accurately describing molecular interactions.
  • The original Effective Fragment Potential (EFP1) model for water lacks dispersion forces.
  • Accurate modeling of water clusters is essential for understanding various chemical and physical processes.

Purpose of the Study:

  • To investigate the role of dispersion forces in water clusters.
  • To develop and implement a dispersion correction for the EFP1 water potential.
  • To analyze the impact of specific dispersion terms, like E7, on cluster geometries.

Main Methods:

  • Utilizing the Effective Fragment Potential (EFP) method.
  • Deriving and implementing a dispersion correction (EFP1-D) to the EFP1 potential.

Related Experiment Videos

  • Optimizing geometries of water clusters containing 2-6 molecules using the modified potential.

    • Main Results:

    • The EFP1-D potential significantly improves the geometries of small water clusters (2-6 molecules).
    • The odd E7 dispersion term was found to be repulsive for all studied water clusters.
    • The E7 term's magnitude, comparable to E6, contributes to increased intermolecular distances.

    Conclusions:

    • Dispersion forces, particularly the E7 term, are vital for accurate water cluster geometry.
    • The developed EFP1-D method provides improved descriptions of water cluster interactions.
    • Further refinements may require incorporating many-body effects or higher-order dispersion terms for even greater accuracy.