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A relativistic coupled-cluster study of RaOH pertinent to its spectroscopic detection and laser cooling is reported. 

Benchmark relativistic coupled-cluster calculations for yttrium monoxide (YO) with accurate treatment of relativistic and electron correlation effects are reported. The spin–orbit mixing of 2 Π and 2 Δ is found to be an order of magnitude smaller than previously reported in the literature. Together with the measurement of the lifetime of the A′ 2 Δ 3/2 state, it implies an enhanced capability of a narrow-line cooling scheme to bring YO to sub-recoil temperature. The computed electronic transition properties also support a four-photon scheme to close the leakage of the A 2 Π 1/2 ↔ X 2 Σ 1/2 + cycle through the A′ 2 Δ 3/2 state by repumping the A′ 2 Δ 3/2 state to the B 2 Σ 1/2 + state, which subsequently decays back to X 2 Σ 1/2 + . Relativistic coupled-cluster methods, capable of providing accurate spectroscopic parameters that characterize the local potential curves and hence of providing accurate Franck–Condon factors, appear to be promising candidates for accurate calculation of properties for laser-coolable molecules.