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.
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