Accurate theoretical determination of the ionization potentials of CaF, SrF, and BaF

Abstract

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

7 pages, before paper submission (references will be added additionally)

References in corpus (13)

• The DIRAC code for relativistic molecular calculations
• Laser cooling of molecules
• Laser cooled molecules
• The electron affinity of astatine
• High accuracy theoretical investigations of CaF, SrF, and BaF and implications for laser-cooling
• 4-component relativistic Hamiltonian with effective QED potentials for molecular calculations
• Isotope Shifts of Radium Monofluoride Molecules
• Hyperfine structure constants on the relativistic coupled cluster level with associated uncertainties
• Systematic study and uncertainty evaluation of $P,T$-odd molecular enhancement factors in BaF
• A laser cooling scheme for precision measurements using barium monofluoride (137Ba19F) molecules
• Ionization potentials and electron affinity of oganesson
• General classification of qubit encodings in ultracold diatomic molecules
• Chemical reactions of ultracold alkaline-earth-metal diatomic molecules

Cited by in corpus (4)

• Relativistic atomic structure calculations in support of spectroscopy
• Laser spectroscopy and CP-violation sensitivity of actinium monofluoride
• Theoretical determination of the ionization potentials of ScF, YF, LaF and AcF
• Ionization potential of radium monofluoride