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Related Experiment Videos

Are helionitronium trications stable?

Wolfgang Eisfeld1, Joseph S Francisco

  • 1Institute of Theoretical Chemistry, Technical University of Munich, D-85747 Garching, Germany.

Proceedings of the National Academy of Sciences of the United States of America
|November 14, 2002
PubMed
Summary

The helionitronium trication, HeNO(2)(3+), is unstable under normal conditions. Multireference configuration interaction (MRCI) studies reveal its ground state is a triplet, with low binding energy, contradicting previous findings.

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Area of Science:

  • Theoretical Chemistry
  • Quantum Chemistry
  • Computational Chemistry

Background:

  • Previous studies suggested the helionitronium trication (HeNO(2)(3+)) is unusually stable.
  • This stability was attributed to strong binding between oxygen and helium atoms in a singlet ground state, based on MP2 calculations.

Purpose of the Study:

  • To investigate the stability and electronic structure of the helionitronium trication.
  • To resolve discrepancies with previous theoretical predictions regarding its stability.

Main Methods:

  • Utilized multireference configuration interaction (MRCI) studies for thorough electronic structure calculations.
  • Analyzed the ground state symmetry and binding energies of the helionitronium trication.

Main Results:

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  • The ground state of the helionitronium trication was determined to be a triplet (3)B(1) state, with helium binding to the nitrogen atom.
  • The calculated dissociation energy is significantly lower (at most 0.25 eV) than previously reported, indicating instability.
  • The HeO bound structure was found to be unstable.

Conclusions:

  • The helionitronium trication is unstable under ambient conditions.
  • The discrepancies arise from the strong multireference character of the trication's wave function, which was not adequately captured by previous MP2 calculations.