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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Association patterns in (HF)(m)(H2O)(n) (m + n = 2-8) clusters.

Barath Baburao1, Donald P Visco, Titus V Albu

  • 1Department of Chemical Engineering, Tennessee Technological University, Box 5013, Cookeville, Tennessee 38505, USA.

The Journal of Physical Chemistry. A
|July 20, 2007
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Summary

This study explores hydrogen bonding in aqueous hydrogen fluoride (HF) mixtures. Larger clusters and equimolar mixtures show stronger interactions, favoring energetic and entropic stability.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Chemical Physics

Background:

  • Aqueous hydrogen fluoride (HF) solutions exhibit complex phase behavior.
  • Previous research focused on HF dissociation in water, but association patterns remain less understood.
  • Molecular-level insights into HF-water clustering are crucial for understanding solution properties.

Purpose of the Study:

  • To investigate the molecular-level clustering and association patterns in aqueous hydrogen fluoride mixtures.
  • To identify preferred conformations and quantify hydrogen bond strengths within (HF)n(H2O)m clusters.
  • To determine the influence of composition and cluster size on the stability of these mixtures.

Main Methods:

  • Computational chemistry methods, specifically the mPW1B95/6-31+G(d,p) level of theory.
  • Optimization of 214 unique (HF)n(H2O)m cluster geometries, with total sizes up to 8.
  • Analysis of multiple conformations for each cluster and application of multiple linear regressions to determine H-bond strengths.

Main Results:

  • The H2O...H-F interaction was identified as the strongest hydrogen bond.
  • Larger (HF)n(H2O)m clusters (m + n > 3) were found to be energetically and entropically favored.
  • Equimolar mixtures of HF and H2O within clusters exhibited the strongest interactions.

Conclusions:

  • The study elucidates the dominant association patterns in aqueous HF, highlighting the significance of H2O...H-F hydrogen bonds.
  • Energetic and entropic factors favor the formation of larger, more stable mixed clusters.
  • Equimolar compositions represent the most stable configurations, offering key insights into the phase behavior of this system.