Title: A spectroscopy-based model for the total energy of the atoms with (sp) valence shell
Authors: Cimpoesu, F ×
Chibotaru, Liviu
Bersuker, IB
Lepadatu, CI #
Issue Date: Sep-1997
Publisher: Academia Română
Series Title: Revue roumaine de chimie vol:42 issue:9 pages:825-834
Abstract: It is shown that the charge and configuration dependent interpolations of atomic ionization potentials (IP) employed in a variety of applications do not obey some necessary reciprocal relationships. In particular, to keep the charge dependence of IP quadratic, the energy configurations should be taken in general cubic. The tables of new parameters, that obey the required relationships are evaluated for a few elements. A general expression for the total energy of an atom as a function of atomic charge and shell occupancies is deduced. Examples for calculations of electronegativities, and hardnesses are given and the comparison with DFT results is made. The newly interpolated experimental IP may serve as a basis for a better evaluation of theoretical results, a comparability with the results of DFT calculations being found.
ISSN: 0035-3930
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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