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Ab initio studies of the electronic structure and density of states of metallic beryllium
Author(s) -
Ross R. B.,
Ermler W. C.,
Kern C. W.,
Pitzer R. M.
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560410510
Subject(s) - chemistry , beryllium , atomic physics , ab initio , electronic structure , ionization energy , atom (system on chip) , density functional theory , ab initio quantum chemistry methods , ionization , computational chemistry , physics , ion , molecule , organic chemistry , computer science , embedded system
Hartree–Fock–Roothaan studies are reported for low‐lying electronic states of metallic beryllium as modeled by a moiety of 135 beryllium atoms. The system corresponds to 16 coordination shells of a central Be with internuclear separations derived from the lattice constants of the bulk metal. The calculations become tractable by use of the full D 3 h symmetry of the system at both the integrals and self‐consistent‐field stages and by employing ab initio effective potentials for the 1 s electrons of each beryllium atom. Ionization potentials, binding energies, orbital energies, electric field gradients, nuclear‐electrostatic potentials, diamagnetic shielding constants, second moments, and Mulliken populations are calculated for selected electronic states. The calculated ionization potential for the lowest state agrees to within 10% of the experimental bulk work function. A density‐of‐states analysis for that state is reported and compared with band structure calculations.