Abstract:Ab initio calculations have been applied to investigate the electronic structure of the SrO molecule. The potential energy curves have been computed in the Born–Oppenheimer approximation for the ground, and the 29 low-lying singlet and triplet excited electronic states. Complete active space self-consistent field, multi-reference configuration interaction have been utilized to investigate these states. The harmonic frequency ωe, the internuclear distance Re, the rotational constant Be, and the electronic energ… Show more
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