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Heavy-atom alkaline earth monofluoride molecules are considered asprospective systems to study spatial parity or spatial parity and time-reversalsymmetry violating effects such as the nuclear anapole moment or the electronelectric dipole moment. Comprehensive and highly accurate theoretical study ofthe electronic structure properties and transition energies in such systems cansimplify the preparation and interpretation of the experiments. However, almostno attempts to calculate quantum electrodynamics (QED) effects contributioninto characteristics of neutral heavy-atom molecules have been performed.Recently, we have formulated and implemented such an approach to calculate QEDcontributions to transition energies of molecules [L.V.~Skripnikov, J. Chem.Phys. \textbf{154}, 201101 (2021)]. In this paper, we perform a benchmarktheoretical study of the transition energies in the Ba$^+$ cation and BaFmolecule. The deviation of the calculated values from the experimental ones isof the order 10 cm$^{-1}$ and is more than an order of magnitude better thanthe "chemical accuracy", 350 cm$^{-1}$. The achievement of such an agreementhas been provided in particular by the inclusion of the QED effects. The latterappeared to be not less important than the high-order correlation effectsbeyond the coupled cluster with single, double, and perturbative triple clusteramplitudes level. We compare the role of QED effects for transition energieswith heavier molecules -- RaF and E120F, where E120 is the superheavy Z=120homolog of Ra.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

The role of QED effects in transition energies of heavy-atom alkaline  earth monofluoride molecules: a theoretical study of Ba$^+$, BaF, RaF and  E120F