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

TL;DR

This paper provides a detailed theoretical analysis of the ionization potentials of certain metal fluoride molecules using advanced relativistic quantum chemistry methods, including corrections for higher-order effects and uncertainties.

Contribution

It applies a state-of-the-art relativistic coupled cluster approach with comprehensive corrections, offering highly accurate ionization potential predictions for MF molecules.

Findings

Ionization potentials calculated with high precision.

Quantified uncertainties in theoretical predictions.

Enhanced understanding of relativistic effects on ionization energies.

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.