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Ab initio studies of the electronic structure of Be~93~, Be~105~, Be~111~, and Be~123~ clusters by R. B. Ross; C. W. Kern; R. M. Pitzer; W. C. Ermler is a Physics and Astronomy article available to read on EtoBox.

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## Abstract Ab initio self‐consistent‐field calculations are reported for electronic states of beryllium clusters comprised of 93, 105, 111, and 123 atoms. The respective clusters correspond to coordination shells 12‐15 of a central Be atom with internuclear separations derived from the lattice constants of the bulk metal. Ab initio effective core potentials have been employed to replace the 1 __s__ electrons, thereby reducing the complexity of the calculations. In addition, use of the full __D__~3__h__~ point group symmetry of the clusters results in a substantial reduction of the numbers of two‐electron integrals that must be computed and processed. Binding energies, orbital energies, electric field gradient, nuclear‐electrostatic potential, diamagnetic shielding constant, second moments, and Mulliken populations are calculated for selected electronic states. Calculated binding energies when compared among the different clusters as well as to smaller and larger fragments from earlier studies provide evidence for the onset of convergence to the Hartree–Fock limit of the bulk. Lowest‐state ionization potentials are consistently above and agree to within 14% of the experimental work

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Author

R. B. Ross; C. W. Kern; R. M. Pitzer; W. C. Ermler

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0020-7608)

Published

1995

Language

EN

Field

Physics and Astronomy (Physical Sciences)