AB INITIO CALCULATIONS ON SMALL BE CLUSTERS
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Date
1985
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Publisher
Ohio State University
Abstract
Restricted Hartree-Fock, unrestricted Hartree-F\o ck and Moller-Plesset perturbation theory calculations are reported for clusters of three through seven Be atoms. Ground and low-lying excited states for all symmetrical nuclear configurations of each cluster are discussed. The ground state electronic configuration and geometry for the clusters of three, four and five atoms reported by Whiteside et $al.^{1}$ are reproduced in most cases. Be-Be internuclear separations for the lowest electronic state of each cluster range from 1.9{\AA} to 2.2{\AA}.
Description
$^{1}$R.A. Whiteside, R. Krishnan, J.A. Pople, M. Krogh-Jespersen, and P. von Rague Schleyer, J. Comput. Chem. 1, 307 (1980).
Author Institution: Department of Chemistry and Chemical Engineering, Stevens Institute of Technology; Department of Chemistry and Chemical Engineering, Stevens Institute of Technology
Author Institution: Department of Chemistry and Chemical Engineering, Stevens Institute of Technology; Department of Chemistry and Chemical Engineering, Stevens Institute of Technology