A Dirac molecular orbital study for the tetragonal compression in the RuY 6I 122− cluster

Abstract

Symmetry-adapted angular momentum basis functions have been generated for the O h ∗* and D 4h ∗* molecular double point groups. These basis functions are used to obtain the relativistic cluster orbitals for the octahedral (O h) and the compressed octahedral geometries (D 4h) of the RuY 6I 12 2− cluster. The Jahn-Teller effect removes the octahedral Γ 8 − orbital degeneracy, thus giving rise to a stable tetragonal cluster with a singlet Γ 7 − ground state. The interstitial Ru atom acquires more electrons in the tetragonally compressed cluster structure than in its octahedral arrangement.