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Z-dependence of mean excitation energies for second and third row atoms and their ions.

Authors :
Sauer SPA
Sabin JR
Oddershede J
Source :
The Journal of chemical physics [J Chem Phys] 2018 May 07; Vol. 148 (17), pp. 174307.
Publication Year :
2018

Abstract

All mean excitation energies for second and third row atoms and their ions are calculated in the random-phase approximation using large basis sets. To a very good approximation, it turns out that mean excitation energies within an isoelectronic series are a quadratic function of the nuclear charge. It is demonstrated that this behavior is linked to the fact that the contributions from continuum electronic states give the dominate contributions to the mean excitation energies and that these contributions for atomic ions appear hydrogen-like. We argue that this finding may present a method to get a first estimate of mean excitation energies also for other non-relativistic atomic ions.

Details

Language :
English
ISSN :
1089-7690
Volume :
148
Issue :
17
Database :
MEDLINE
Journal :
The Journal of chemical physics
Publication Type :
Academic Journal
Accession number :
29739214
Full Text :
https://doi.org/10.1063/1.5027708