Hartree-Fock investigations of the structure of <span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mrow><msub><mrow><mi mathvariant="normal">Sb</mi></mrow><mrow><mn>4</mn></mrow></msub></mrow></math></span> clusters

F. Hagelberg; N. Sahoo; T. P. Das; Konrad G. Weil; K.-H. Speidel

doi:10.1103/PhysRevA.46.6087

Hartree-Fock investigations of the structure of ${Sb}_{4}$ clusters

F. Hagelberg, N. Sahoo, T. P. Das, Konrad G. Weil, and K.-H. Speidel

Phys. Rev. A 46, 6087 – Published 1 November 1992

Abstract

We have investigated the geometry as well as the equilibrium bond lengths for a number of possible structures of the ${Sb}_{4}$ cluster by the Hartree-Fock procedure. The tetrahedral structure is shown to exhibit higher stability than several planar structures studied. No stability could be found for a square in the singlet spin configuration, in keeping with considerations based on the Jahn-Teller theorem. For the ${Sb}_{4}$ tetrahedron, good agreement of the calculated ionization potential with the observed value is found.