Bound and continuum state contributions to dipole oscillator strength sum rules: Total and orbital mean excitation energies for cations of C, F, Si, and Cl

Remigio Cabrera-Trujillo, Stephan P. A. Sauer, John R. Sabin, Jens Oddershede*

*Corresponding author for this work
3 Citations (Scopus)

Abstract

We present dipole oscillator strength-dependent properties such as sum rules, dipole polarizability, mean excitation energy, and stopping cross section as a function of the ionic charge of C, F, Si, and Cl atoms. The excitation spectra and the dipole oscillator strengths are obtained by means of the time-dependent Hartree–Fock approximation. We report the sum rules, Sk, from −6 ≤ k ≤ 2 and the logarithmic sum rule Lk = dSk/dk as a function of the ionic charge −1 ≤ q ≤ Z − 1 with Z being the nuclear charge. The contributions from the bound and continuum states to all sum rules are analyzed as a function of k and charge of the cation. The study allows us to determine a scaling behavior of the bound and continuum state contributions in terms of the cation number of electrons and nuclei charge for k ≤ 0. We propose a new way of determining orbital mean excitation energy as the difference between the mean excitation energy of two neighboring cationic states of an atom. This procedure allows to obtain all orbital mean excitation energy for the four atoms within the time-dependent
Hartree–Fock approximation, thus effectively including electronic correlation in the orbital mean excitation energy. As a result, the mean excitation energy within a shell differs for each electron. Wherever possible, we compare with available data in the literature finding excellent agreement.
Original languageEnglish
Title of host publicationAdvances in Quantum Chemistry : Rufus Ritchie, A Gentleman and A Scholar
Number of pages20
Volume80
Publication date29 Nov 2019
Pages127-146
Chapter5
ISBN (Print)978012817185
DOIs
Publication statusPublished - 29 Nov 2019
SeriesAdvances in Quantum Chemistry
ISSN0065-3276

Keywords

  • Faculty of Science
  • Mean excitation energy
  • Stopping Power
  • random phase approximation

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