MRCI study on the spectroscopic parameters, transition dipole moments and transition probabilities of 16 low-lying states of the BeB radical

In this work, we calculate the potential energy curves of 16 Λ-S and 36 Ω states of beryllium boride (BeB) radical using the complete active space self-consistent field method, followed by the valence internally contracted multireference configuration interaction approach with Davidson correction. The 16 Λ-S states are the X2Π, A2Σ+, B2Π, C2Δ, D2Ʃ−, E2Σ+, G2Π, I2Σ+, a4Σ−, b4Π, c4Σ−, d4Δ, e4Σ+, g4Π, h4Π, and 24Σ+, which are obtained from the...