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Adiabatic Jacobi corrections for H2+-like systems.

Gábor Czakó1, Attila G Császár, Viktor Szalay

  • 1Laboratory of Molecular Spectroscopy, Institute of Chemistry, Eötvös University, P.O. Box 32, H-1518 Budapest 112, Hungary.

The Journal of Chemical Physics
|January 19, 2007
PubMed
Summary

This study solves the Coulomb three-body problem for H2+, D2+, and HD+ using Jacobi coordinates. It introduces adiabatic Jacobi corrections (AJCs) for finite nuclear masses, offering a new way to compute electronic energies.

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Area of Science:

  • Quantum Chemistry
  • Theoretical Molecular Physics
  • Computational Chemistry

Background:

  • The Coulomb three-body problem is fundamental in molecular physics.
  • Accurate calculations require accounting for finite nuclear masses.
  • Born-Oppenheimer approximations simplify calculations but have limitations.

Purpose of the Study:

  • To solve the Coulomb three-body problem in Jacobi coordinates for diatomic molecular ions.
  • To introduce and compute adiabatic Jacobi corrections (AJCs) for finite nuclear masses.
  • To investigate the behavior of electronic energies and particle distances in H2+, D2+, and HD+.

Main Methods:

  • Solving the Coulomb three-body problem using Jacobi coordinates.
  • Treating the distance of equally charged particles as a parameter.
  • Calculating electronic energies and adiabatic Jacobi corrections (AJCs) for finite nuclear masses.

Main Results:

  • Computed rotationless ground-state electronic and AJC energies for H2+, D2+, and HD+.
  • AJCs were found to be smaller than traditional Born-Oppenheimer corrections.
  • Computed expectation values of internuclear distances and demonstrated symmetry breaking in HD+.

Conclusions:

  • The proposed method accurately computes electronic energies with finite nuclear masses.
  • AJCs provide a valuable correction beyond the standard Born-Oppenheimer approximation.
  • The method successfully captures symmetry breaking phenomena in molecular ions like HD+.