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arXiv · 2502.17451

Theoretical determination of the ionization potentials of ScF, YF, LaF and AcF

Aleksandra A. Kyuberis·Lukas F. Pasteka·Ephraim Eliav·Ayaki Sunaga·Mia Au·Shane G. Wilkins·Anastasia Borschevsky
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Abstract

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.

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Aleksandra A. Kyuberis, Lukas F. Pasteka, Ephraim Eliav, Ayaki Sunaga, Mia Au, Shane G. Wilkins, Anastasia Borschevsky. 2025-02-07. Theoretical determination of the ionization potentials of ScF, YF, LaF and AcF. https://doi.org/10.1103/physreva.111.042823

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