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Interstellar complex organic molecules (iCOMs) can be loosely defined aschemical compounds with at least six atoms in which at least one is carbon. Theobservations of iCOMs in star-forming regions have shown that they contain animportant fraction of carbon in a molecular form, which can be used tosynthesize more complex, even biotic molecules. Hence, iCOMs are major actorsin the increasing molecular complexity in space and they might have played arole in the origin of terrestrial life. Understand-ing how iCOMs are formed isrelevant for predicting the ultimate organic chemistry reached in theinterstellar medium. One possibility is that they are synthesized on theinterstellar grain icy surfaces, via recombination of previously formedradicals. The present work focuses on the reactivity of HCO with CH3/NH2 on thegrain icy sur-faces, investigated by means of quantum chemical simulations. Thegoal is to carry outa systematic study using different computational approachesand models for the icy surfaces. Specifically, DFT computations have beenbench-marked with CASPT2 and CCSD(T) methods, and the ice mantles have beenmimicked with cluster models of 1, 2, 18 and 33 H2O molecules, in whichdifferent reaction sites have been considered. Our results indicate that theHCO + CH3/NH2 reactions, if they actually occur, have two major competitivechannels: the formation of iCOMs CH3CHO/NH2CHO, or the formation of CO +CH4/NH3. These two channels are either barrierless or presentrelatively low($\leq$ 10 kJ/mol equal to about 1200 K) energy barriers. Finally, we brieflydiscuss the astrophysical implications of these findings.

Reactivity of HCO with CH3 and NH2 on Water Ice Surfaces. A Comprehensive Accurate Quantum Chemistry Study