An ab-inito quartic force field of CCO− in its first excited state à 2 ∑ + is calculated from an aug-cc-VTZ basis set at CCSD(T) level of theory in order to compute the vibrational energy levels in the range 600−4800 cm -1 . A variational-perturbational approach is used to diagonalize the most important vibrational configurations constructed from harmonic vibrational wave functions. The result agree well with the most reliable experimental values studied in a neon matrix and predict as yet unobserved overtones bands in the vibrational structure of the à 2 ∑ + ← X̃ 2 Π spectrum of CCO - .
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Bégué et al. (2001) studied this question.
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