Calculation of the energy levels and wave functions of atoms by Hartree-Fock method with local exchange

摘要

The energy levels and wave functions of ground electronic configurations of 104 atoms of the Periodic table were calculated using the Hartree-Fock method with the local approximations of exchange potential. Influence of six exchange-correlation potentials on the formation of electronic states was investigated to optimize a zero approach choice. The results allowed constructing a base of atomic spectral data of the energy levels, wave functions, electron densities and quadaipole moments of atoms. Calculation results for the atoms of second period (Li -Ne) and the first transition row (Sc -Zn) of Periodic table are given.