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Ionization energies of atomic systems obtained from nuclear and electronic charge scalings
Author(s) -
GarcíaSucre M.,
Medina R.,
Reif I.,
Mata G. J.
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.560280833
Subject(s) - effective nuclear charge , atomic physics , wave function , scaling , ionization , ion , charge (physics) , electron , ionization energy , physics , molar ionization energies of the elements , energy (signal processing) , atomic number , hydrogen , chemistry , nuclear physics , quantum mechanics , geometry , mathematics
Following a method of parameter scaling of the nuclear and electronic charges we have calculated ionization energies of all atoms and ions that have been experimentally measured. For this we use an energy expression E ( n, Z ), where Z is the nuclear charge, in which four terms, respectively proportional to Z 2 , Z , Z 0 , and Z −1 , appear. As we have shown in a previous paper, the n ‐dependence of the coefficients of Z 2 and Z terms can be calculated exactly from the hydrogen wave functions. The coefficients of the Z 0 and Z −1 terms are adjusted in order to optimize energy differences calculated with our expression E ( n, Z ), fitting them to the experimental values of the ionization energies of atoms and ions corresponding to 2 ≤ Z ≤ 92. Finally, we obtain an approximate n ‐dependence of these two coefficients by means of the charge scaling of only one electron. The problem of the antisymmetry of the wavefunctions, which arises when one uses a one electron charge scaling procedure, is discussed.