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

• URL: http://arxiv.org/abs/2502.17451v1
• Date: Fri, 07 Feb 2025 22:21:50 GMT
• Title: Theoretical determination of the ionization potentials of ScF, YF, LaF and AcF
• Authors: Aleksandra A. Kyuberis, Lukas F. Pasteka, Ephraim Eliav, Ayaki Sunaga, Mia Au, Shane G. Wilkins, Anastasia Borschevsky,
• Abstract summary: We study 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))<n>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.
• Score: 36.136619420474766
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• 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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