Theoretical determination of the ionization potentials of CaF, SrF, and BaF

A. A. Kyuberis, L. F. Pašteka, E. Eliav, H. A. Perrett, A. Sunaga, S. M. Udrescu, S. G. Wilkins, R. F. Garcia Ruiz, A. Borschevsky

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We present a comprehensive theoretical study of the ionization potentials of the MF (M=Ca, Sr, and Ba) 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 higher-order excitations (up to full triples) and the QED self-energy and vacuum-polarization contributions. We have performed an extensive investigation of the effect of the various computational parameters on the calculated ionization potentials, which allowed us to assign realistic uncertainties to our predictions. For CaF and BaF, where precise experimental measurements are available, our predictions are in excellent agreement with the measured values. In the case of SrF, we provide a theoretical prediction of the ionization potential that deviates from the available experimental measurements, motivating further experimental investigations.

Original languageEnglish
Article number022813
JournalPhysical Review A
Issue number2
StatePublished - Feb 2024


FundersFunder number
JSPS Overseas Challenge Program for Young Researchers201880193
JST Moonshot R&DJPMJMS2269
Nederlandse Organisatie voor Wetenschappelijk Onderzoek
Agentúra na Podporu Výskumu a VývojaAPVV-20-0098, APVV-20-0127


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