HARTREE-FOCK INVESTIGATIONS OF THE STRUCTURE OF SB4 CLUSTERS

被引：4

作者：

HAGELBERG, F

SAHOO, N

DAS, TP

WEIL, KG

SPEIDEL, KH

机构：

[1] INST PHYS CHEM, W-6100 DARMSTADT, GERMANY

[2] TECH UNIV MUNICH, DEPT PHYS E12, W-8046 GARCHING, GERMANY

来源：

PHYSICAL REVIEW A | 1992年 / 46卷 / 09期

关键词：

D O I：

10.1103/PhysRevA.46.6087

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

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.

引用

页码：6087 / 6090

页数：4

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