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The all-electron relativistic spin-orbit multiconfiguration/multireference computations with the Sapporo basis sets were carried out to elucidate the characters of the low-lying quasi-degenerate electronic states for the CeH diatomic molecule. The present computations predict the ground state of CeH to be a pure quartet state of 4f15d1(5dσ-H1s)26s1 configuration (Ω = 3.5). The first excited state (Ω = 2.5) shows a doublet dominant of 4f1(5dσ-H1s)26s2 configuration at a short bond length while it changes to a quartet dominant at a long bond length. The Ce-H stretching fundamental frequency was calculated to be 1345 cm-1 in the ground state, which is in good agreement with the experimental value, 1271 cm-1, measured by a matrix-isolation technique.

All-electron relativistic spin–orbit multireference computation to elucidate the ground state of CeH