Abstract
Ab initio CI calculations have been carried out for the lowest three 3Π g electronic states of the O 2 molecule and a diabatic representation has been obtained via a diagonalization procedure involving the electric quadrupole operator. A variation of the complex scaling procedure is applied to the coupled vibrational Hamiltonian for these three states and linewidths are computed for the v′ = 0–4 levels of the (3sσ) 3Π g state for a series of four isotopomers for which experimental data have recently been reported by Sur, Nguyen and Nikoi. Trends in v′−0 isotopomeric shifts for ground-state transitions are discussed and some changes in previous experimental assignments are suggested on this basis.
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