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.
| Language | English |
|---|---|
| Pages | 6699-6704 |
| Number of pages | 6 |
| Journal | The Journal of Chemical Physics |
| Volume | 95 |
| Issue number | 9 |
| Publication status | Published - 1991 |
| Externally published | Yes |
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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 journal › Article › Research › peer-review
TY - JOUR
T1 - Radial behavior of the average local ionization energies of atoms
AU - Politzer, Peter
AU - Murray, Jane S.
AU - Grice, M. Edward
AU - Brinck, Tore
AU - Ranganathan, Shoba
PY - 1991
Y1 - 1991
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0001590442&partnerID=8YFLogxK
M3 - Article
VL - 95
SP - 6699
EP - 6704
JO - The Journal of Chemical Physics
T2 - The Journal of Chemical Physics
JF - The Journal of Chemical Physics
SN - 0021-9606
IS - 9
ER -