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

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Abstrakt

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.

OriginalsprogEngelsk
TitelAdvances in Quantum Chemistry : Ratner Volume
RedaktørerJohn R. Sabin, Erkki J. Brändas
ForlagElsevier Masson
Publikationsdato2017
Udgave1.
Sider229-241
Kapitel8
ISBN (Elektronisk)978-0-12-812888-6
DOI
StatusUdgivet - 2017
NavnAdvances in Quantum Chemistry
Vol/bind75
ISSN0065-3276

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