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HF(H2O)n clusters with an excess electron: ab initio study.

Srinivas Odde1, Byung Jin Mhin, Han Myoung Lee

  • 1Department of Chemistry, Pai Chai University, 439-6, Domadong, Seoku, Daejeon 302-735, Korea.

The Journal of Chemical Physics
|January 7, 2005
PubMed
Summary

Electron-bound clusters of hydrogen fluoride and water are stable, with excess electrons localized in surface-bound states. Their stability and energies were analyzed using advanced computational methods.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Quantum Chemistry

Background:

  • Investigating the properties of hydrogen-bonded clusters is crucial for understanding solvation and intermolecular forces.
  • Electron-bound states in molecular clusters offer insights into non-covalent interactions and electronic structure.

Purpose of the Study:

  • To determine the structures and energies of electron-bound and neutral HF(H2O)n clusters for n=1-3.
  • To analyze the stability of these clusters and the localization of the excess electron.
  • To calculate vertical detachment energies and discuss vibrational spectra.

Main Methods:

  • Geometry optimization using second-order Moller-Plesset perturbation theory (MP2).
  • Energy calculations employing the coupled cluster singles, doubles, and perturbative triples correction [CCSD(T)] method.

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  • Analysis of electron localization and stability of different cluster configurations.

    • Main Results:

    • Vertical detachment energies for electron-bound clusters (n=1-3) were found to be 60, 180, and ~300 meV.
    • Electron-bound clusters for n=1 and 2 are more stable than neutral clusters, while the n=3 cluster shows slightly less stability.
    • The excess electron is stabilized in surface-bound states within dipole-oriented hydrated acid clusters.

    Conclusions:

    • The study elucidates the energetic landscape and structural preferences of electron-bound HF(H2O)n clusters.
    • Computational methods accurately predict the stability and electronic properties of these hydrated acid clusters.
    • Findings contribute to the understanding of electron solvation and interactions in small molecular systems.