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An LCAO description of the dynamical symmetry in the hydrogen molecular ion


The electronic states of one-electron diatomic molecules possess two types of symmetry, geometrical and dynamical. The latter is in general ignored when the LCAO description is adapted. We demonstrate how it can be included, and how its inclusion modifies the ordinary description in regions where states of the same geometrical symmetry cross.

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Dahl, J.P., Feng, X. An LCAO description of the dynamical symmetry in the hydrogen molecular ion. Theoret. Chim. Acta 66, 261–276 (1984). https://doi.org/10.1007/BF00549674

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Key words

  • Hydrogen molecular ion
  • dynamical symmetry
  • energy level crossing
  • molecular orbitals