Ab initio study of electronic states and radiative properties of the AcF molecule

Abstract

Relativistic coupled-cluster calculations of the ionization potential, dissociation energy, and excited electronic states under 35,000 cm${}^{-1}$ are presented for the actinium monofluoride (AcF) molecule. The ionization potential is calculated to be IP${}_e=48,866$ cm${}^{-1}$, and the ground state is confirmed to be a closed-shell singlet and thus strongly sensitive to the $\mathcal{T}$,$\mathcal{P}$-violating nuclear Schiff moment of the Ac nucleus. Radiative properties and transition dipole moments from the ground state are identified for several excited states, achieving an uncertainty of $\sim$450 cm${}^{-1}$ for the excitation energies. For higher-lying states that are not directly accessible from the ground state, possible two-step excitation pathways are proposed. The calculated branching ratios and Franck-Condon factors are used to investigate the suitability of AcF for direct laser cooling. The lifetime of the metastable $(1{)}^3{\Delta }_1$ state, which can be used in experimental searches of the electric dipole moment of the electron, is estimated to be of order 1 ms.

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Cited by in corpus (5)

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• Finite-order method to calculate approximate density matrices in the Fock-space multireference coupled cluster theory
• 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