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K ‐shell binding energies in C and O
Author(s) -
Corvilain S.,
Verhaegen G.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560070711
Subject(s) - atomic physics , atomic orbital , valence (chemistry) , ionization , binding energy , ionization energy , chemistry , electron shell , relaxation (psychology) , physics , ion , electron , nuclear physics , social psychology , psychology , organic chemistry
The 1 s ‐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(1 s , C 3 P ) = 295.2 eV and IP (1 s , O 3 P ) = 543.5 eV. Exchange‐induced splittings have also been determined: Δ E ( C + , 1 s ( 4 P – 2 P )) = 3.34 eV and Δ E (O + , 1 s ( 4 P – 2 P )) = 4.43 eV. These predictions are compared to analogous experimental results.