Continuum contributions to dipole oscillator-strength sum rules for hydrogen in finite basis sets
Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
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.
Original language | English |
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Title of host publication | Advances in Quantum Chemistry : Ratner Volume |
Editors | John Sabin, Erkki Brandas |
Number of pages | 13 |
Volume | 75 |
Publisher | Elsevier |
Publication date | 2017 |
Pages | 229-241 |
Chapter | 8 |
DOIs | |
Publication status | Published - 2017 |
Series | Advances in Quantum Chemistry |
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ISSN | 0065-3276 |
- Faculty of Science - Hydrogen atoms, Oscillator strengths, Quantum Chemistry, ab initio calculations
Research areas
ID: 178690413