ABINITIO PROPERTIES OF ELECTRONIC STATES OF BE-69

Results of ab initio Hartree-Fock calculations are presented for the nine-coordination-shell cluster Be69. Binding energy, ionization potential, electric field gradient, nuclear-electrostatic potential, diamagnetic shielding constant, second moments of charge, and Mulliken populations are reported for several electronic states. Properties centered at the innermost Be atom exhibit convergence toward bulk Be metal values. © 1990 American Chemical Society.