Electronic Structure and Properties of Small Be-Clusters
Equilibrium geometries and electronic structure of Be-clusters up to four atoms per cluster are obtained by complete geometry optimization using selfconsistent ab initio theories. The exchange and correlation contribution to total energy are obtained both from Hartree-Fock configuration interaction and local spin density schemes. The interaction between atoms in charged Be2 clusters is also studied as a function of inter-nuclear distance to illustrate the role of charge polarization. The results from both theories are compared.
KeywordsInternuclear Distance Potential Energy Curve Local Spin Density Approximation Correlation Contribution Discrete Variational Method6
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