Radial behavior of the average local ionization energies of atoms

Politzer, Peter; Murray, Jane S.; Grice, M. Edward; Brinck, Tore; Ranganathan, Shoba
November 1991
Journal of Chemical Physics;11/1/1991, Vol. 95 Issue 9, p6699
Academic Journal
The radial behavior of the average local ionization energy I(r) has been investigated for the atoms He–Kr, using ab initio Hartree–Fock atomic wave functions. I(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 I(r) may be a meaningful measure of local polarizabilities in atoms and molecules.


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