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Quantum cluster equilibrium theory applied to liquid ammonia.

Josué Maya1,2, Alhadji Malloum3,4, Jean Jules Fifen1

  • 1Department of Physics, Faculty of Science, University of Ngaoundere, Ngaoundere, Cameroon.

Journal of Computational Chemistry
|February 14, 2024
PubMed
Summary

Quantum cluster equilibrium (QCE) theory reveals liquid ammonia primarily consists of large ammonia clusters (hexadecamer to tridecamer), not small ones. This approach aids in understanding ammonia

Keywords:
ammonia clustersinfrared spectraliquid ammonialiquid's clusters distributionthermodynamic properties

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Area of Science:

  • Computational chemistry
  • Physical chemistry
  • Chemical physics

Background:

  • Understanding the structure and properties of liquid ammonia is crucial for various chemical applications.
  • Previous models often simplified the complex cluster ensemble of liquid ammonia.

Purpose of the Study:

  • To apply quantum cluster equilibrium (QCE) theory to investigate ammonia clusters in the liquid phase.
  • To determine the dominant cluster sizes contributing to liquid ammonia.
  • To calculate thermodynamic properties and infrared spectra of liquid ammonia.

Main Methods:

  • Simulating ammonia clusters from monomer to hexadecamer using QCE theory.
  • Optimizing cluster configurations with the ABCluster program at the MN15/6-31++G(d,p) level.
  • Utilizing Peacemaker code for QCE calculations.
  • Comparing calculated thermodynamic properties and infrared spectra with experimental data.

Main Results:

  • Liquid ammonia population is dominated by large ammonia clusters, specifically hexadecamer, pentadecamer, tetradecamer, and tridecamer.
  • Small-sized ammonia clusters were found to have negligible contribution to the liquid phase population.
  • QCE theory provided good agreement with experimental gas-phase thermodynamic properties, but showed discrepancies in the liquid phase (except density).
  • The calculated infrared spectrum of liquid ammonia qualitatively matched experimental results.

Conclusions:

  • QCE theory is a viable approach for studying liquid ammonia, highlighting the importance of larger clusters.
  • The study provides insights into the molecular composition and spectral properties of liquid ammonia.
  • Further refinement may be needed to improve agreement for liquid-phase thermodynamic properties.