Continuum contributions to dipole oscillator-strength sum rules for hydrogen in finite basis sets

Jens Oddershede, John F. Ogilvie, Stephan P. A. Sauer, John R. Sabin

8 Citations (Scopus)

Abstract

Calculations of the continuum contributions to dipole oscillator sum rules for hydrogen are performed using both exact and basis-set representations of the stick spectra of the continuum wave function. We show that the same results are obtained for the sum rules in both cases, but that the convergence toward the final results with increasing excitation energies included in the sum over states is slower in the basis-set cases when we use the best basis. We argue also that this conclusion most likely holds also for larger atoms or molecules.

Original languageEnglish
Title of host publicationAdvances in Quantum Chemistry : Ratner Volume
Editors John Sabin, Erkki Brandas
Number of pages13
Volume75
PublisherElsevier
Publication date2017
Pages229-241
Chapter8
DOIs
Publication statusPublished - 2017
SeriesAdvances in Quantum Chemistry
ISSN0065-3276

Keywords

  • Faculty of Science
  • Hydrogen atoms
  • Oscillator strengths
  • Quantum Chemistry
  • ab initio calculations

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