ABINITIO HARTREE-FOCK STUDY OF SOLID BERYLLIUM-OXIDE - STRUCTURE AND ELECTRONIC-PROPERTIES

Beryllium oxide has been studied at the ab initio periodic Hartree-Fock LCAO level using the CRYSTAL program. The use of 5-11G and 8-411G extended basis sets for beryllium and oxygen, respectively, has enabled certain physical and electronic Properties to be calculated and compared to experimental data. The geometric parameters of the unit cell have been optimised and the difference with experimental data is less than 1%. Cohesive energy, bulk modulus, Mulliken populations, charge density maps, structure factors, electric field gradient and Compton profiles are provided. This study confirms the partially covalent nature of the compound.