Accurate calculations of spectroscopic properties for the 13 Λ-S states and the 23 Ω states of BO radical including the spin-orbit coupling effect

The spectroscopic properties of 23 Ω states generated from the 13 Λ-S states of BO radical are studied. Of the 13 Λ-S states, the F2Π, 12Φ and 12Δ states possess the double well. The 14Π, C2Π, 12Σ− and 22Σ− states possesses one well with one barrier. The A2Π, 14Π and F2Π are the inverted states with the SO coupling effect included. All the states possess the deep well except for the 12Φ. The PECs are calculated by the CASSCF method followed by the icMRCI approach with Davidson correction. Core-valence correlation and scalar relativistic corrections are taken into account. The PECs are extrapolated to the CBS limit. The SO coupling effect is accounted for. The spectroscopic parameters are evaluated. The Franck-Condon factors and radiative lifetimes of transitions from the B2Σ+, C2Π, D2Σ+, 12Σ− and 14Π Λ-S states to the ground state are calculated for several low vibrational levels. The spectroscopic parameters reported here can be expected to be reliably predicted ones.