ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
A cluster of 13 beryllium atoms has been studied in ab initio Hartree–Fock calculations. The chosen geometric configuration has D3h 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 5A‘1 and the first excited state is 5E‘ lying at 1.12 eV. A total of 14 states were identified below 2.0 eV. The 5A''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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.450104
