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Multireference configuration interaction calculations for positronium halides.

Shiro L Saito1

  • 1Faculty of Liberal Arts, Chukyo University, Toyota 470-0393, Japan.

The Journal of Chemical Physics
|March 3, 2005
PubMed
Summary

Multireference configuration interaction calculations reveal that many-body correlations significantly enhance positron ionization energies, positronium binding energies, and annihilation rates in positronium halides. These findings offer deeper insights into positronium halide structures.

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Area of Science:

  • Quantum Chemistry
  • Atomic and Molecular Physics
  • Materials Science

Background:

  • Positronium halides (PsX) are exotic atoms with unique chemical properties.
  • Understanding their electronic structure and annihilation characteristics is crucial for fundamental physics and potential applications.

Purpose of the Study:

  • To investigate the electronic structure and properties of positronium halides (PsF, PsCl, PsBr, PsI).
  • To determine positron ionization energies, positronium binding energies, and two-photon annihilation rates.
  • To elucidate the impact of many-body correlation effects on these properties.

Main Methods:

  • Multireference configuration interaction (MRCI) calculations were performed.
  • Valence correlation effects were considered with a frozen-core approximation.

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  • Calculations included orbitals with angular momentum up to 8, with contributions from higher angular momentum orbitals estimated.
  • Full configuration interaction (CI) limits were extrapolated to account for many-body correlations.

    • Main Results:

    • Many-body correlation effects significantly increase positron ionization energies and positronium binding energies compared to single-reference CI calculations.
    • Two-photon annihilation rates are also substantially enhanced by many-body correlations.
    • The study provides estimates for the contribution of high angular momentum orbitals to the calculated properties.

    Conclusions:

    • Positronium halide structures and their quantum chemical properties are strongly influenced by many-body correlation effects.
    • MRCI calculations provide accurate predictions of positronium halide energetics and annihilation rates.
    • The findings advance the understanding of exotic matter and its interactions.