Hartree-Fock investigations of the structure of Sb4 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 Sb4 clusters

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

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Abstract

We have investigated the geometry as well as the equilibrium bond lengths for a number of possible structures of the Sb4 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 Sb4 tetrahedron, good agreement of the calculated ionization potential with the observed value is found.

Original language	English (US)
Pages (from-to)	6087-6090
Number of pages	4
Journal	Physical Review A
Volume	46
Issue number	9
DOIs	https://doi.org/10.1103/PhysRevA.46.6087
State	Published - 1992
Externally published	Yes

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics

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10.1103/PhysRevA.46.6087

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abstract = "We have investigated the geometry as well as the equilibrium bond lengths for a number of possible structures of the Sb4 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 Sb4 tetrahedron, good agreement of the calculated ionization potential with the observed value is found.",

author = "F. Hagelberg and N. Sahoo and Das, {T. P.} and Weil, {Konrad G.} and Speidel, {K. H.}",

year = "1992",

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AU - Sahoo, N.

AU - Das, T. P.

AU - Weil, Konrad G.

AU - Speidel, K. H.

PY - 1992

Y1 - 1992

N2 - We have investigated the geometry as well as the equilibrium bond lengths for a number of possible structures of the Sb4 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 Sb4 tetrahedron, good agreement of the calculated ionization potential with the observed value is found.

AB - We have investigated the geometry as well as the equilibrium bond lengths for a number of possible structures of the Sb4 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 Sb4 tetrahedron, good agreement of the calculated ionization potential with the observed value is found.

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JF - Physical Review A

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Hartree-Fock investigations of the structure of Sb4 clusters

Abstract

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