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 language||English (US)|
|Number of pages||8|
|State||Published - Sep 1 1985|
|Event||Charge, Spin and Momentum Density, Proc from the Eighth SAGAMORE Conf, Sanga $-$ Saby - |
Duration: Jul 28 1985 → Aug 3 1985
ASJC Scopus subject areas