Exploring the electronic states of iodocarbyne: a theoretical contribution.

A manifold of electronic states correlating with the two lowest-lying dissociation channels of the iodocarbyne (CI) species is theoretically characterized for the first time in the literature. A contrast between the Λ + S and the relativistic (Ω) descriptions clearly shows the effect of perturbations on electronic states above 20 000 cm(-1) and the potential difficulties to detect them experimentally. For the bound states, spectroscopic parameters were evaluated, as well as the dipole moment functions. Similarly to CO, the polarity predicted for this iodocarbyne is C(δ-)I(δ+); as illustrated in the text, this is also the case for the other halocarbynes. As a potential mechanism for the experimental spectroscopic characterization of CI, we suggest the radiative association between C and I atoms, with light emitted in the red region of the visible spectra. Transition probabilities were also evaluated predicting very weak intensities. For the states 1/2(II) and 3/2(II), we have estimated radiative lifetimes of 7.1 and 714 ms, respectively.