Z-dependence of Mean Excitation Energies for Second and Third Row Atoms and Their Ions

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All mean excitations 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 is 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.
Original languageEnglish
Article number174307
JournalThe Journal of Chemical Physics
Number of pages8
Publication statusPublished - 2018

    Research areas

  • Faculty of Science - Mean excitation energy, atoms, ions, Stopping Power, Quantum Chemistry, Computational Chemistry

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ID: 195265546