Theoretical study of the low-lying bound states of O2

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Abstract
Ab initio results are presented for the low‐lying bound states of O2 that dissociate to ground‐state atoms. Spectroscopic constants and dissociation energies (De) are reported for the X 3Σ−g, a 1Δg, b 1Σ+g, c 1Σ−u, A’ 3Δu, A 3Σ+u, 3Πu, 5Σ−u, 5Πu, and 5Πg states. For the first six states, which have been experimentally characterized, we obtain accurate results at the multireference configuration‐interaction level after correction for higher excitations. For example, our computed De value for the X 3Σ−g state corrected for basis‐set superposition error is only 0.7 kcal/mol less than the experimental value. The 5Πg state is estimated to have a De of 0.16±0.03 eV, suggesting that the importance of this state in the nightglow should perhaps be reconsidered.

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