A theoretical study of dissociation pathways of HICO

The unimolecular dissociation of formyl iodide to hydrogen iodide and carbon monoxide has been examined theoretically. Three kinds of dissociation pathways have been proposed in this work. The most favorable dissociation path is predicted to be the molecular elimination of HI to yield CO. Heats of reaction and activation energies have been computed using the CCSD(T) and B3LYP levels of theory. Additionally, frequencies of the fundamental vibrational bands of HICO have been calculated and comparisons made with reported experimental results.