Theoretical determination of the ionization potentials of ScF, YF, LaF and AcF
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arXiv
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| Format: | Preprint |
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2025
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| author | Kyuberis, Aleksandra A. Pasteka, Lukas F. Eliav, Ephraim Sunaga, Ayaki Au, Mia Wilkins, Shane G. Borschevsky, Anastasia |
| author_facet | Kyuberis, Aleksandra A. Pasteka, Lukas F. Eliav, Ephraim Sunaga, Ayaki Au, Mia Wilkins, Shane G. Borschevsky, Anastasia |
| contents | We present a comprehensive theoretical study of the ionization potentials of the MF (M = Sc, Y, La, Ac) molecules using the state-of-the-art relativistic coupled cluster approach with single, double, and perturbative triple excitations (CCSD(T)). We have further corrected our results for higherorder excitations (up to full triples), the QED self-energy and vacuum-polarization contributions. We have extensively investigated the effect of the various computational parameters on the calculated ionization potentials, allowing us to assign realistic uncertainties to our predictions. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_17451 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Theoretical determination of the ionization potentials of ScF, YF, LaF and AcF Kyuberis, Aleksandra A. Pasteka, Lukas F. Eliav, Ephraim Sunaga, Ayaki Au, Mia Wilkins, Shane G. Borschevsky, Anastasia Atomic Physics Quantum Physics We present a comprehensive theoretical study of the ionization potentials of the MF (M = Sc, Y, La, Ac) molecules using the state-of-the-art relativistic coupled cluster approach with single, double, and perturbative triple excitations (CCSD(T)). We have further corrected our results for higherorder excitations (up to full triples), the QED self-energy and vacuum-polarization contributions. We have extensively investigated the effect of the various computational parameters on the calculated ionization potentials, allowing us to assign realistic uncertainties to our predictions. |
| title | Theoretical determination of the ionization potentials of ScF, YF, LaF and AcF |
| topic | Atomic Physics Quantum Physics |
| url | https://arxiv.org/abs/2502.17451 |