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Molecular oxygen tetramer: multiplet structure and global minima.

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This study analyzes molecular oxygen tetramers, predicting a singlet ground state. Higher spin states are less stable but closer in energy due to zero-point energies.

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Area of Science:

  • Physical Chemistry
  • Quantum Chemistry
  • Computational Chemistry

Background:

  • Understanding molecular clusters is crucial for condensed matter physics.
  • Accurate potential energy surfaces are essential for predicting cluster behavior.

Purpose of the Study:

  • To calculate interaction potentials for all multiplet states of molecular oxygen tetramers.
  • To identify stable configurations and ground states of oxygen tetramers.

Main Methods:

  • Utilizing a general treatment based on uncoupled spin representation.
  • Employing a pairwise additive approximation for interaction potentials.
  • Using accurate analytic potentials derived from ab initio dimer calculations.

Main Results:

  • Identified distinct structural configurations for different spin states (S=0-4).
  • Observed that lower spin states (S=0, 1) resemble solid epsilon phase structures.
  • Found higher spin states adopt trimer-like structures with the fourth molecule adjusting.
  • Noted the septet state exhibits a unique, perturbed trimer configuration.
  • Determined multiplet states are close in energy, with stability decreasing as spin increases.
  • Observed zero-point energies increase with decreasing spin, further converging states.

Conclusions:

  • Predicted a singlet ground state for molecular oxygen tetramers.
  • Anticipated quasi-degenerate triplet and quintet states near the ground state.
  • Highlighted the interplay between spin, stability, and zero-point energy in determining cluster structure.