On the low lying singlet states of BeO

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Abstract
Using a Gaussian basis set of slightly better than double zeta plus polarization quality, MCSCF and CI calculations were performed for the ground and several low‐lying singlet states of BeO. The computed separations for X, A, and B states are in good agreement with experiment. The 1Σ− and 1Δ states are predicted to lie ∼40 000 cm−1 above the X state, while the 2 1Π and 3 1Σ+ are predicted to lie 56 000 and 65 000 cm−1 above the X state, respectively.