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Best optimized one‐electron wave‐functions. IV. Ionization energies of atoms
Author(s) -
Jakubowski P.
Publication year - 1976
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.560100505
Subject(s) - ionization , wave function , atomic physics , atomic orbital , electron , ionization energy , simple (philosophy) , spin (aerodynamics) , chemistry , physics , ion , quantum mechanics , philosophy , epistemology , thermodynamics
On the basis of the previously described method for optimization of one‐electron wave‐functions, a simple procedure has been developed to determine the ionization energies in atomic cases. The procedure gives all the ionization energies at once with relatively high accuracy. This is possible due to optimal distribution of the total electron charge between the individual spin‐orbitals.