Ab initio calculations on electronic states of Be/sub 13/

Journal Article · Tue Apr 01 04:00:00 EST 1986 · J. Chem. Phys.; (United States)

OSTI ID:6100857

Ermler, W C; Kern, C W; Pitzer, R M; Winter, N W

A cluster of 13 beryllium atoms has been studied in ab initio Hartree--Fock calculations. The chosen geometric configuration has D/sub 3h/ symmetry and corresponds to a central Be with 12 atoms situated at the hexagonal close-packed, nearest-neighbor positions. The lowest energy electronic state among those investigated is /sup 5/A/sup double-prime//sub 1/ and the first excited state is /sup 5/E'' lying at 1.12 eV. A total of 14 states were identified below 2.0 eV. The /sup 5/A/sup primeprime//sub 1/ Hartree--Fock ground state has a binding energy of 12.0 kcal/mol relative to the separated atoms and an ionization potential of 0.54 eV. Total valence energies, orbital energies, binding energies, electric field gradients, diamagnetic shielding constants, nuclear--electron potentials, second moments, and Mulliken populations are reported. In addition, the cluster calculations give a reasonable estimate for the Sternheimer correction to the electric field gradient of the bulk metal.

• Research Organization: Department of Chemistry and Chemical Engineering, Stevens Institute of Technology, Hoboken, New Jersey 07030
• OSTI ID: 6100857
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 84:7; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640305* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Theory-- (-1987)
74 ATOMIC AND MOLECULAR PHYSICS
ALKALINE EARTH METALS
BERYLLIUM
BINDING ENERGY
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
HARTREE-FOCK METHOD
IONIZATION POTENTIAL
METALS
MOLECULES