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

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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 towards 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.
OriginalsprogEngelsk
TitelAdvances in Quantum Chemistry : Ratner Volume
Redaktører John Sabin, Erkki Brandas
Antal sider13
Vol/bind75
ForlagElsevier
Publikationsdato2017
Sider229-241
Kapitel8
DOI
StatusUdgivet - 2017
NavnAdvances in Quantum Chemistry
ISSN0065-3276

ID: 178690413