MOLECULAR CLUSTER STUDIES OF CHARGE AND MAGNETIZATION DENSITIES IN TRANSITION AND HEAVY METAL COMPOUNDS.

Donald E Ellis*, G. F. Holland

*Corresponding author for this work

Research output: Contribution to journalConference article

5 Scopus citations

Abstract

The electronic structure of transition and heavy metal compounds is amenable to description by the self-consistent one-electron local density theory. The embedded molecular cluster approach offers a physically attractive model for spatially localized properties, and is well suited for investigation of defect and impurity phenomena, as well as for idealized crystalline structures. The present status of local-density finite cluster models is reviewed, and some specific cases are analyzed in detail. These include 3d/4d transition metal intermetallics, cluster carbonyls with formula M//4(CO)//xR//y, and actinide halides, thus spanning d-d, d-p (ligand), and f-p (ligand) bonding interactions.

Original languageEnglish (US)
Pages (from-to)441-448
Number of pages8
JournalChemica scripta
Volume26
Issue number3
StatePublished - Sep 1 1985
EventCharge, Spin and Momentum Density, Proc from the Eighth SAGAMORE Conf, Sanga $-$ Saby -
Duration: Jul 28 1985Aug 3 1985

ASJC Scopus subject areas

  • Engineering(all)

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