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Related Experiment Videos

Ab initio Calculated Rotation-Vibration Linestrengths for HeH2+

Jurek1, Spirko, Kraemer

  • 1J. Heyrovsky Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Dolejskova 3, Prague 8, CZ-18223, Czech Republic

Journal of Molecular Spectroscopy
|April 1, 1997
PubMed
Summary

Calculations for the helium hydride ion (HeH2+) reveal promising conditions for detecting its unobserved rotation-vibration spectrum. Strong infrared transitions were identified, aiding future experimental observations.

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Area of Science:

  • Theoretical Chemistry
  • Quantum Mechanics
  • Molecular Spectroscopy

Background:

  • The helium hydride ion (HeH2+) is a simple triatomic molecule with astrophysical relevance.
  • Previous studies determined its potential energy surface, but its spectral properties remained largely uncharacterized.

Purpose of the Study:

  • To calculate the electric dipole moment components of HeH2+.
  • To determine the bound rotation-vibration energy levels and transition line strengths.
  • To assess the feasibility of observing the HeH2+ rotation-vibration spectrum.

Main Methods:

  • Utilizing variational configuration interaction wavefunctions to compute electric dipole moment components.
  • Employing the Sutcliffe-Tennyson Hamiltonian to evaluate energy levels and line strengths.

Related Experiment Videos

  • Fitting potential energy and dipole moment functions from calculated data.

    • Main Results:

    • Electric dipole moment components were calculated using variational methods.
    • Bound rotation-vibration energy levels and transition line strengths were determined.
    • Strong infrared transitions were predicted in the 500-800 cm-1 range, particularly for stretching motions.

    Conclusions:

    • The calculated spectral properties suggest favorable conditions for detecting the HeH2+ rotation-vibration spectrum.
    • This work provides crucial data for guiding experimental efforts in observing this molecular ion.
    • The findings contribute to a deeper understanding of HeH2+ molecular physics.