Abstract
We present a theoretical characterization of the cation iodocarbyne, CI+, using a correlated theoretical approach (SA-CASSCF/MRCI) to describe a manifold of singlet, triplet, and quintet electronic states. Reliable potential energy curves were constructed for both Λ+S and relativistic Ω states. Spin–orbit couplings strongly affect the energetic profile of the Λ+S representation. Spectroscopic parameters were calculated, and effects of core-valence correlation investigated. The transition dipole moment functions for the 113Π0+→ X11Σ0++ and 133Π1→ X11Σ0++ states were evaluated and the corresponding radiative lifetimes obtained. Comparisons with other halocarbynes can now help understanding trends in properties in this class of molecules.
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