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Charge asymmetry in HD+.

Sergiy Bubin1, Eugeniusz Bednarz, Ludwik Adamowicz

  • 1Department of Physics, University of Arizona, Tucson, AZ 85721, USA.

The Journal of Chemical Physics
|March 3, 2005
PubMed
Summary
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Accurate nonadiabatic calculations for HD(+) reveal electron localization at the deuteron in higher vibrational states (v=21-22). This indicates a breakdown of the Born-Oppenheimer approximation for these excited states.

Area of Science:

  • Quantum Chemistry
  • Molecular Physics
  • Computational Chemistry

Background:

  • The HD(+) molecular ion is a fundamental system for testing quantum mechanical theories.
  • Accurate calculations are crucial for understanding molecular behavior beyond the Born-Oppenheimer approximation.

Purpose of the Study:

  • To perform highly accurate nonadiabatic calculations for all bound states of HD(+) with zero total angular momentum.
  • To compute expectation values of interparticle distances for these states.
  • To investigate the breakdown of the Born-Oppenheimer approximation in excited states.

Main Methods:

  • Expansion of wave functions using explicitly correlated Gaussian functions.
  • Application of the variational method for nonadiabatic calculations.

Related Experiment Videos

  • Calculation of total and transition energies.
  • Computation of interparticle distance expectation values (d-p, d-e, p-e).

    • Main Results:

    • Achieved highly accurate total and transition energies, consistent with state-of-the-art calculations.
    • Computed interparticle distances for vibrational states v=0-22 for the first time using rigorous nonadiabatic wave functions.
    • Observed asymmetry in d-e and p-e distances up to v=20.
    • Demonstrated a complete breakdown of the Born-Oppenheimer approximation for v=21 and v=22, with electron localization at the deuteron.

    Conclusions:

    • The study provides the most accurate nonadiabatic calculations for HD(+) bound states to date.
    • The results highlight the limitations of the Born-Oppenheimer approximation for highly excited states.
    • Electron localization at the deuteron in HD(+) signifies a significant deviation from classical molecular orbital descriptions.