Abstract
In the present work a new experimental and theoretical analysis of the B2Σ+→ X2Σ+ system of the molecular ion 12C16O+ is performed. New transitions regarding the vibrational levels v′=4 of the B2Σ+ electronic state and the vibrational level v″=7 of the electronic state X2Σ+ have been recorded. For rationalising the experimental observations, molecular structure calculations were carried out and, from them, a detailed investigation about the fine structure of rotational levels of the X2Σ+ could be performed. For such, the spin-rotational constant, γ, is characterised through the Δg⊥ calculation, the perpendicular component of the electronic g-tensor, in combination with Curl’s relation. At equilibrium geometry, the present Δg⊥ is computed using the multireference configuration interaction wavefunction to be −2430 ppm in agreement with the experimental one [−2344 ppm]. The R-dependence of the g-tensor has been explored in order to estimate the theoretical γv (v=0–7). In addition, the importance of the lowest Π states in this kind of calculation is widely discussed. A comparison between experiment and theory is presented, validating our findings and the methodology employed in our analysis.
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