Accession Number : ADA296036

Title :   The Interplay between Geometric and Electronic Structure and the Magnetism of Small Pd Clusters.

Descriptive Note : Interim rept.,

Corporate Author : FLORIDA UNIV GAINESVILLE DEPT OF CHEMISTRY

Personal Author(s) : Estiu, Guillermina L. ; Zerner, Michael C.

PDF Url : ADA296036

Report Date : 1995

Pagination or Media Count : 29

Abstract : The electronic structure and geometric characteristics of small Pd clusters (up to 13 atoms) are studied at the SCF/CI level, with major focus on the mutual dependence between these properties. To this end, Jahn-Teller effects have been considered, and the magnetic moments analyzed on the distorted, most stable, structures. By means of calculations of the INDO type, the energies and normal modes involved in the different steps of the distortions which leads to diamagnetic Pd(13) but paramagnetic Pd(4) are described. Comparisons with other calculations and experimental data are included. (AN)

Descriptors :   *MAGNETIC PROPERTIES, *MOLECULAR STRUCTURE, *ELECTRON TRANSITIONS, *PALLADIUM, STABILITY, EXPERIMENTAL DATA, MOLECULAR STATES, SINGLE CRYSTALS, ATOMIC ORBITALS, CLUSTERING, CATALYSIS, GROUND STATE, MOLECULE MOLECULE INTERACTIONS, CHARGE DENSITY, DISTORTION, MOLECULAR ENERGY LEVELS, ATOMIC ENERGY LEVELS, MAGNETIC MOMENTS, METAL METAL BONDS, SYMMETRY(CRYSTALLOGRAPHY).

Subject Categories : Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE