Calculations of Electronic Structure of the UF6 Molecule and the UO2 Crystal with a Relativistic Pseudopotential

摘要

The influence of relativistic effects on the properties of uranium hexafluoride was considered.Detailed comparison of the spectrum of one-electron energies obtained in the nonrelativistic(by the Hartree-Fock method),relativistic(by the Dirac-Fock method),and scalar-relativistic(using a relativistic potential of the uranium atom core)calculations was carried out.The methods of optimization of atomic basis in the LCAO calculations of molecules and crystals are discussed which make it possible to consider distortion of atomic orbitals upon the formation chemical bonds.The influence of the atomic basis optimization on the results of scalar-relativistic calculations of the molecule UF6 properties is analyzed.Calculations of the electronic structure and properties of UO2 crystals with relativistic and nonrelativistic pseudopotentials are fulfilled.