Continuum contributions to dipole oscillator-strength sum rules for hydrogen in finite basis sets
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Continuum contributions to dipole oscillator-strength sum rules for hydrogen in finite basis sets. / Oddershede, Jens; Ogilvie, John F.; Sauer, Stephan P. A.; Sabin, John R.
Advances in Quantum Chemistry: Ratner Volume. ed. / John Sabin; Erkki Brandas. Vol. 75 Elsevier, 2017. p. 229-241 (Advances in Quantum Chemistry).Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
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TY - CHAP
T1 - Continuum contributions to dipole oscillator-strength sum rules for hydrogen in finite basis sets
AU - Oddershede, Jens
AU - Ogilvie, John F.
AU - Sauer, Stephan P. A.
AU - Sabin, John R.
PY - 2017
Y1 - 2017
N2 - 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.
AB - 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.
KW - Faculty of Science
KW - Hydrogen atoms
KW - Oscillator strengths
KW - Quantum Chemistry
KW - ab initio calculations
U2 - 10.1016/bs.aiq.2017.02.001
DO - 10.1016/bs.aiq.2017.02.001
M3 - Book chapter
VL - 75
T3 - Advances in Quantum Chemistry
SP - 229
EP - 241
BT - Advances in Quantum Chemistry
A2 - Sabin, John
A2 - Brandas, Erkki
PB - Elsevier
ER -
ID: 178690413