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Spatial Separation of Molecular Conformers and Clusters
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Many-Body Dispersion in Molecular Clusters.

Melisa Alkan1,2, Peng Xu1,2, Mark S Gordon1,2

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

The Journal of Physical Chemistry. A
|September 10, 2019
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Summary

Many-body dispersion (MBD) is a small but crucial factor in condensed phase systems. This study accurately quanties MBD using a composite coupled cluster approach, finding it contributes minimally to total interaction energy.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Condensed matter physics

Background:

  • Many-body dispersion (MBD) is increasingly important for condensed phase systems.
  • Accurate MBD calculations are challenging and current methods like dispersion-corrected DFT have limitations.
  • Reliability and accuracy of MBD calculations are critical for quantitative studies.

Purpose of the Study:

  • To accurately evaluate many-body dispersion energies in various systems.
  • To assess the contribution of MBD to the total interaction energy.
  • To compare MBD with two-body dispersion contributions.

Main Methods:

  • Utilized a composite approach combining coupled cluster theory with singles and doubles and perturbative triples (CCSD(T)).
  • Extrapolated results to the complete basis set (CBS) limit for high accuracy.
  • Applied the CCSD(T)/CBS approach to Ar clusters, water clusters (n=3-10), and the S22(3) dataset.

Main Results:

  • Many-body dispersion contributed minimally to the total interaction energy (≤3%) across all studied systems.
  • Two-body dispersion was the dominant dispersion component.
  • MBD constituted no more than 5.7% of the total dispersion energy, typically below 2%.

Conclusions:

  • The CCSD(T)/CBS composite approach provides accurate MBD energy evaluations.
  • MBD is a minor contributor to the total interaction energy in the studied Ar and water clusters.
  • Two-body dispersion remains the primary dispersion component in these systems.