Abstract
The CASSCF method was applied to compute the potential energy curves for the lowest 2.4Σ +, 2.4Π and 2.4Δ states of BO, and the lowest 2Σ +, 2Π and 2Σ − states of LiO. The curves were obtained for internuclear distances ranging from 2 to 25 au using a medium-sized basis set of CGTOs. The results were compared with previous accurate ab initio calculations and available experimental data. The changes in the wavefunction structure along the potential curves were discussed.
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