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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


Puni tekst: engleski pdf 12.080 Kb

str. 335-349

preuzimanja: 132

citiraj


Sažetak

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.

Ključne riječi

Hrčak ID:

194322

URI

https://hrcak.srce.hr/194322

Posjeta: 206 *