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.
|Number of pages||6|
|Journal||The Journal of Chemical Physics|
|Publication status||Published - 1991|