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Excess electron localization sites in neutral water clusters.

László Turi1, Adám Madarász, Peter J Rossky

  • 1Department of Physical Chemistry, Eötvös Loránd University, P.O. Box 32, H-1518 Budapest 112, Hungary. turi@chem.elte.hu

The Journal of Chemical Physics
|July 26, 2006
PubMed
Summary

Neutral water clusters can trap excess electrons in diffuse surface states. Electron stabilization strongly correlates with the cluster

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Area of Science:

  • Physical Chemistry
  • Quantum Mechanics
  • Computational Chemistry

Background:

  • Excess electrons in water clusters are crucial for understanding electron solvation phenomena.
  • Previous studies have explored electron states in water, but detailed quantum mechanical insights into neutral clusters are limited.

Purpose of the Study:

  • To investigate the nature and stability of excess electron states in neutral water clusters using quantum mechanical calculations.
  • To explore the influence of cluster size and temperature on electron localization and energetic properties.

Main Methods:

  • Approximate pseudopotential quantum-mechanical calculations were employed.
  • Classical molecular dynamics simulations were used to sample equilibrated neutral water clusters at 200 K and 300 K.

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  • Correlated electronic structure calculations validated the pseudopotential approach.

    • Main Results:

    • Neutral water clusters support localized, bound excess electron ground states in a significant fraction of configurations, especially for larger clusters (n > 66).
    • The electron state is predominantly a diffuse surface state, exterior to the molecular frame.
    • Electron stabilization is strongly correlated with the instantaneous dipole moment of the water cluster, and ground state energy correlates with electronic radius.

    Conclusions:

    • Excess electrons in neutral water clusters form stable, exterior surface states.
    • The dipole moment of the water cluster is a key factor in stabilizing the excess electron.
    • Findings support a model of electron attachment via an initial surface state, with implications for spectral dynamics.