Abstract
Many-body perturbation theory and coupled-cluster calculations are performed on CO 3 in C 2v and D 3h symmetries. The relative energy location of the 1A 1 (C 2v and 1A′ 1 (D 3h) closed-shell states is found to be sensitive to electron-correlation corrections. At the highest level of calculation considered (commonly known as CCD + ST (CCD)), the results indicate that the 1A 1 (C 2v state lies below the 1A′ 1 (D 3h state by 0.19 eV, at their corresponding optimized SCF geometries. The calculated infrared spectrum, using the C 2v structure, is found to be in good agreement with the experimental result.
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