Recently, a breakthrough has been achieved in laser-spectroscopic studies of short-lived radioactive compounds with the first measurements of the radium monofluoride molecule (RaF) UV/vis spectra. We report results from high-accuracy ab initio calculations of the RaF electronic structure for ground and low-lying excited electronic states. Two different methods agree excellently with experimental excitation energies from the electronic ground state to the Π and Π states, but lead consistently and unambiguously to deviations from experimental-based adiabatic transition energy estimates for the Σ excited electronic state, and show that more measurements are needed to clarify spectroscopic assignment of the Δ state.

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http://dx.doi.org/10.1063/5.0079618DOI Listing

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