par Corvilain, S.;Verhaegen, Georges
Référence International journal of quantum chemistry, 7, 7 S, page (69-81)
Publication Publié, 1973
Article révisé par les pairs
Résumé : The 1s‐ionization potentials of carbon and oxygen atoms have been calculated. The effects due to the relaxation of the valence orbitals have been taken into account at all levels of the calculations (Hartree‐Fock, relativistic, and correlation energies). The results obtained are IP(1s, C3P) = 295.2 eV and IP (1s, O3P) = 543.5 eV. Exchange‐induced splittings have also been determined: ΔE(C+, 1s(4P – 2P)) = 3.34 eV and ΔE(O +, 1s(4P – 2P)) = 4.43 eV. These predictions are compared to analogous experimental results. Copyright © 1973 John Wiley & Sons, Inc.