Accession Number : ADA180037
Title : The Hueckel Model for Small Metal Clusters. 3. Anion Structures and HMO (Hueckel Molecular Orbital) Electron Affinities.
Descriptive Note : Technical rept.,
Corporate Author : STATE UNIV OF NEW YORK AT BUFFALO DEPT OF CHEMISTRY
Personal Author(s) : Lindsay,D M ; Chu,Lin ; Wang,Youqi ; George,Thomas F
PDF Url : ADA180037
Report Date : Apr 1987
Pagination or Media Count : 30
Abstract : The most stable structures for the alkali-like clusters M3-Mg- are calculated within the framework of the simple Huckel model. The Huckel geometries are, on average, slightly less compact than those of the neutral and cation clusters, a phenomenon which may be related to the additional electronic kinetic energy of the anions. Cluster compactness is quantified by an estimation of 'soft sphere' volumes, which also allows for a comparison of classical and experimental polarizabilities. The Huckel model gives electron affinities which compare favorably with the experimental results for Cu2-Cug. To our knowledge, the Huckel results in this paper represent the first systematic search for the stable structures of small alkali-like anion clusters. Keywords: Alkali, Metal clusters, Anions, Huckel model, Magnesium, Electron affinities, Experiments, Copper, Clusters.
Descriptors : *CLUSTERING, *MOLECULAR ORBITALS, *ALKALI METALS, *ANIONS, CATIONS, COPPER, ELECTRON ENERGY, KINETIC ENERGY, MAGNESIUM, METALS, NEUTRAL, POLARIZATION, STABILITY, ATOMIZATION, SODIUM, POTASSIUM, METAL METAL BONDS, ION ION INTERACTIONS
Subject Categories : Atomic and Molecular Physics and Spectroscopy
Distribution Statement : APPROVED FOR PUBLIC RELEASE