Ab initio model study of the mechanism of hydrogen chloride ionization on ice: Reactivity of C3O2 with ionized HCl

The heterogeneous reaction of HCl on an ice surface, which is relevant in a tmospheric and stratospheric chemistry, is discussed from a theoretical app roach. A proton transfer mechanism is proposed for HCl ionization on amorph ous ice surfaces leading to a solvent separated ion pair. The reactivity of ionized hydrochloric acid on carbon suboxide (C3O2) is studied as an examp le and in connection with our earlier experimental work. The role of the ic e environment on the structure and polarization of the suboxide molecule is elucidated and a theoretical model is proposed for the synthesis of chloro formylketene.