Theoretical determination of the ionization potentials of ScF, YF, LaF, and AcF
We present a comprehensive theoretical study of the ionization potentials of $M\mathrm{F}$ $(M=\mathrm{Sc},\mathrm{Y},\mathrm{La},\mathrm{Ac})$ molecules using a state-of-the-art relativistic coupled-cluster approach with single, double, and perturbative triple excitations. We further correct our results for higher-order excitations (up to full triples), the QED self-energy, and vacuum-polarization contributions. We extensively investigate the effect of the various computational parameters on the calculated ionization potentials, allowing us to assign realistic uncertainties to our predictions.
Authors
- Anastasia Borschevsky (ORCID: https://orcid.org/0000-0002-6558-1921)
- M. Au (ORCID: https://orcid.org/0000-0002-8358-7235)
- Aleksandra A. Kyuberis (ORCID: https://orcid.org/0000-0001-7544-3576)
- Lukáš F. Pašteka (ORCID: https://orcid.org/0000-0002-0617-0524)
- Ephraim Eliav (ORCID: https://orcid.org/0000-0002-2656-4934)
- Ayaki Sunaga (ORCID: https://orcid.org/0000-0002-3802-680X)
- S. G. Wilkins (ORCID: https://orcid.org/0000-0001-8897-7227)
Institutions
- Eötvös Loránd University (HU)
- Tel Aviv University (IL)
- University of Groningen (NL)
- Johannes Gutenberg University Mainz (DE)
- Massachusetts Institute of Technology (US)
- European Organization for Nuclear Research (CH)
- Comenius University Bratislava (SK)
Publication Details
- Journal
- Physical review. A/Physical review, A
- Published
- 2025-04-23
- DOI
- https://doi.org/10.1103/physreva.111.042823
- Citations
- 1
- Primary Topic
- Advanced Chemical Physics Studies
- Type
- article
- Field-Weighted Citation Impact
- 1.25
Funders
- Rijksuniversiteit Groningen
- Nederlandse Organisatie voor Wetenschappelijk Onderzoek
- Agentúra na Podporu Výskumu a Vývoja
- Vedecká Grantová Agentúra MŠVVaŠ SR a SAV
- Japan Society for the Promotion of Science