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

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.

References in corpus (15)

• The DIRAC code for relativistic molecular calculations
• Spectroscopy of short-lived radioactive molecules: A sensitive laboratory for new physics
• The electron affinity of astatine
• Opportunities for Fundamental Physics Research with Radioactive Molecules
• 4-component relativistic Hamiltonian with effective QED potentials for molecular calculations
• Isotope Shifts of Radium Monofluoride Molecules
• Electric dipole moments of atoms and molecules produced by enhanced nuclear Schiff moments
• Nuclear magnetization distribution effect in molecules: Ra${}^{+}$ and RaF hyperfine structure
• Hyperfine structure constants on the relativistic coupled cluster level with associated uncertainties
• Actinide and lanthanide molecules to search for strong CP-violation
• Pinning down electron correlations in RaF via spectroscopy of excited states and high-accuracy relativistic quantum chemistry
• Ionization potentials and electron affinity of oganesson
• Accurate theoretical determination of the ionization potentials of CaF, SrF, and BaF
• Ab initio study of electronic states and radiative properties of the AcF molecule
• Relativistic coupled cluster calculations of the electron affinity and ionization potential of Nh(113)