Original scientific paper

An Unrestricted Hartree-Fock Self-consistent Huckel-like Procedure. Application to the Magnetic Properties of Radicals and Metallic Clusters

A. Julg ; Laboratoire de Chimie Theorique. Vniversite de Provence. Place V. Hugo, 13331 Marseille Cedex 3 - France
0 . Julg ; Laboratoire de Chimie Theorique. Vniversite de Provence. Place V. Hugo, 13331 Marseille Cedex 3 - France

Abstract

The Huckel method, which can be considered an SCF method
on the orthogonalized Lowdin basis, is extended to the UHF model.
Some applications to :re-radicals and to metallic clusters are given.
A strong magnetization can appear, even in small size clusters.
Correlation with the Hund rule is discussed. A calculation carried
out on a tetrahedral cluster explains the origin of the strong
magnetization in elements located in the middle of the transition
elements period. Examples of antiferro- and ferrimagnetic clusters
are given.

Keywords

Hrčak ID:

194322

URI

https://hrcak.srce.hr/194322

Publication date:

31.12.1981.

Visits: 849 *