1 November 2006 Calculation of the energy levels and wave functions of atoms by Hartree-Fock method with local exchange
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Proceedings Volume 6522, Thirteenth Joint International Symposium on Atmospheric and Ocean Optics/ Atmospheric Physics; 652203 (2006) https://doi.org/10.1117/12.722536
Event: Thirteenth Joint International Symposium on Atmospheric and Ocean Optics/ Atmospheric Physics, 2006, Tomsk, Russian Federation
Abstract
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 quadrupole 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.
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Alexander V. Nyavro, Alexander V. Nyavro, Mikhail A. Buldakov, Mikhail A. Buldakov, Victor N. Cherepanov, Victor N. Cherepanov, Anastasiya S. Masyagina, Anastasiya S. Masyagina, } "Calculation of the energy levels and wave functions of atoms by Hartree-Fock method with local exchange", Proc. SPIE 6522, Thirteenth Joint International Symposium on Atmospheric and Ocean Optics/ Atmospheric Physics, 652203 (1 November 2006); doi: 10.1117/12.722536; https://doi.org/10.1117/12.722536
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