http://arxiv.org/abs/1904.06112
The radicals HCO and CH$_3$ on carbon monoxide ice surfaces were simulated using density functional theory. Their binding energy on amorphous CO ice shows broad distributions, with approximative average values of 500 K for HCO and 200 K for CH$_3$. If they are located on the surface close to each other (3 to 4 \AA), molecular dynamics calculations based on density functional theory show that they can form acetaldehyde (CH$_3$CHO) or CH$_4$ + CO in barrier-less reactions, depending on the initial orientation of the molecules with respect to each other. In some orientations, no spontaneous reactions were found, the products remained bound to the surface. Sufficient configurational sampling, inclusion of the vibrational zero point energy, and a thorough benchmark of the applied electronic structure method are important to predict reliable binding energies for such weakly interacting systems. From these results it is clear that complex organic molecules, like acetaldehyde, can be formed by recombination reactions of radicals on CO surfaces.
T. Lamberts, M. Markmeyer, F. Kolb, et. al.
Mon, 15 Apr 19
25/61
Comments: Accepted in ACS Earth and Space Chemistry