Radial behavior of the average local ionization energies of atoms

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

Research output: Contribution to journalArticleResearchpeer-review

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.

LanguageEnglish
Pages6699-6704
Number of pages6
JournalThe Journal of Chemical Physics
Volume95
Issue number9
Publication statusPublished - 1991
Externally publishedYes

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Ionization potential
ionization
Atoms
atoms
inflection points
Wave functions
energy
wave functions
Molecules
electronics
molecules

Cite this

Politzer, P., Murray, J. S., Grice, M. E., Brinck, T., & Ranganathan, S. (1991). Radial behavior of the average local ionization energies of atoms. The Journal of Chemical Physics, 95(9), 6699-6704.
Politzer, Peter ; Murray, Jane S. ; Grice, M. Edward ; Brinck, Tore ; Ranganathan, Shoba. / Radial behavior of the average local ionization energies of atoms. In: The Journal of Chemical Physics. 1991 ; Vol. 95, No. 9. pp. 6699-6704.
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Politzer, P, Murray, JS, Grice, ME, Brinck, T & Ranganathan, S 1991, 'Radial behavior of the average local ionization energies of atoms', The Journal of Chemical Physics, vol. 95, no. 9, pp. 6699-6704.

Radial behavior of the average local ionization energies of atoms. / Politzer, Peter; Murray, Jane S.; Grice, M. Edward; Brinck, Tore; Ranganathan, Shoba.

In: The Journal of Chemical Physics, Vol. 95, No. 9, 1991, p. 6699-6704.

Research output: Contribution to journalArticleResearchpeer-review

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