Radial behavior of the average local ionization energies of atoms

Peter Politzer*, Jane S. Murray, M. Edward Grice, Tore Brinck, Shoba Ranganathan

*Corresponding author for this work

Research output: Contribution to journalArticle

73 Citations (Scopus)

Abstract

The radial behavior of the average local ionization energy Ī(r) has been investigated for the atoms He-Kr, using ab initio Hartree-Fock atomic wave functions, Ī(r) is found to decrease in a stepwise manner with the inflection points serving effectively to define boundaries between electronic shells. There is a good inverse correlation between polarizability and the ionization energy in the outermost region of the atom, suggesting that Ī(r) may be a meaningful measure of local polarizabilities in atoms and molecules.

Original languageEnglish
Pages (from-to)6699-6704
Number of pages6
JournalThe Journal of Chemical Physics
Volume95
Issue number9
Publication statusPublished - 1991
Externally publishedYes

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