Chemical desorption versus energy dissipation: insights from ab-initio molecular dynamics of HCO formation

Abstract

Molecular clouds are the cold regions of the Milky Way where stars form. They are enriched by rather complex molecules. Many of these molecules are believed to be synthesized on the icy surfaces of the interstellar submicron-sized dust grains that permeate the Galaxy. At 10 K thermal desorption is ineffcient and, therefore, why these molecules are found in the cold gas has tantalized astronomers for years. The assumption of the current models, called chemical desorption, is that the molecule formation energy released by the chemical reaction at the grain surface is partially absorbed by the grain and the remaining one causes the ejection of the newly formed molecule into the gas. Here we report an accurate ab-initio molecular dynamics simulations aimed to study the fate of the energy released by the first reaction of the H addition chain on CO, CO + H $\to$ HCO, occurring on a crystalline ice surface model. We show that about 90% of the HCO formation energy is injected towards the ice in the first picosecond, leaving HCO with an energy content (10-15 kJ mol${}^{-1}$) more than a factor two lower than its adsorption energy (30 kJ mol${}^{-1}$). As a result, in agreement with laboratory experiments, we conclude that chemical desorption is ineffcient for this specific system, namely H + CO on crystalline ice. We suspect this behavior to be quite general when dealing with hydrogen bonds, which are responsible of both the cohesive energy of the ice mantle and the interaction with adsorbates, as the HCO radical, even though ad hoc simulations are needed to draw specific conclusions on other systems.

Appendix not included. Submitted to ApJ

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• The formation of glycolonitrile (HOCH${}_2$CN) from reactions of C${}^{+}$ with HCN and HNC on icy grain mantles
• Glycolaldehyde formation mediated by interstellar amorphous ice: a computational study
• Synthesis of urea on the surface of interstellar water ice clusters. A quantum chemical study
• Theoretical computations on the efficiency of acetaldehyde formation on interstellar icy grains