Related papers: Methanimine as a sink in the HCN and HNC solid sta…
We review the reactions involving HCN and HNC in dark molecular clouds to elucidate new chemical sources and sinks of these isomers. We find that the most important reactions for the HCN-HNC system are Dissociative Recombination (DR)…
Hydrogen addition and abstraction reactions play an important role as surface reactions in the buildup of complex organic molecules in the dense interstellar medium. Addition reactions allow unsaturated bonds to be fully hydrogenated, while…
Methyl cyanide is one of the simplest interstellar complex organic molecules, widely detected in young solar analogues, shocked regions, protoplanetary disks and comets. CH3CN can be considered a key species to explore the chemical…
The deuterium fractionation of gas-phase molecules in hot cores is believed to reflect the composition of interstellar ices. The deuteration of methanol is a major puzzle, however, because the isotopologue ratio [CH2DOH]/[CH3OD], which is…
Investigating how formamide forms in the interstellar medium is a hot topic in astrochemistry, which can contribute to our understanding of the origin of life on Earth. We have constructed a QM/MM model to simulate the hydrogenation of…
Icy interstellar dust grains are a source of complex organic molecule (COM) production, although their formation mechanisms are debated. Laboratory experiments show that atomic C deposited onto interstellar ice analogs can react with…
Methyl cyanide (CH$_3$CN) is one of the most abundant and widely spread interstellar complex organic molecules (iCOMs). Several studies found that, in hot corinos, methyl cyanide and methanol abundances are correlated suggesting a chemical…
OH radicals play a key role as an intermediate in the water formation chemistry of the interstellar medium. For example the reaction of OH radicals with H$_2$ molecules is among the final steps in the astrochemical reaction network starting…
Hydrogen sulfide (H$_2$S) is thought to be efficiently formed on grain surfaces through the successive hydrogenation of S atoms. Its non-detection so far in astronomical observations of icy dust mantles thus indicates that effective…
Hexamethylentetramine has drawn a lot of attention due to its potential to produce prebiotic species. This work aims to gain a better understanding in the chemical processes concerning methylamine under astrophysically relevant conditions.…
The gas-phase formation and spectroscopic characteristics of ethanimine have been re-investigated as a paradigmatic case illustrating the accuracy of state-of-the-art quantum-chemical (QC) methodologies in the field of astrochemistry.…
The successive addition of H atoms to CO in the solid phase has been hitherto regarded as the primary route to form methanol in dark molecular clouds. However, recent Monte Carlo simulations of interstellar ices alternatively suggested the…
We report here the first detection in the interstellar medium of the cyanomidyl radical (HNCN). Using the Yebes 40m and the IRAM 30m telescopes, we have targeted the doublets of the $N$=2$-$1, 4$-$3, 5$-$4, 6$-$5, and 7$-$6 transitions of…
The isomerization of hydrogen cyanide to hydrogen isocyanide on icy grain surfaces is investigated by an accurate composite method (jun-Cheap) rooted in the coupled cluster ansatz and by density functional approaches. After benchmarking…
We report the presence of a systematic excess in the molecular hydrogen fraction ($f_{\mathrm{H2}} = 2 \, n_{\mathrm{H2}}/n_{\mathrm{H}}$) in studies that use a reduced chemistry network to calculate $f_{\mathrm{H2}}$ of gas with a non-zero…
Quantum tunneling reactions play a significant role in chemistry when classical pathways are energetically forbidden, be it in gas phase reactions, surface diffusion, or liquid phase chemistry. In general, such tunneling reactions are…
On the surface of icy dust grains in the dense regions of the interstellar medium a rich chemistry can take place. Due to the low temperature, reactions that proceed via a barrier can only take place through tunneling. The reaction H +…
Context. Recent Monte Carlo simulations and laboratory studies of interstellar ices have proposed an alternative pathway involving the radical-molecule H-atom abstraction reaction in the overall mechanism of methanol (CH3OH) formation in…
The inelastic cross sections and rate coefficients for the rotational excitation of methanimine (CH$_2$NH) by cold H$_2$ have been determined quantum mechanically based on a new highly correlated five-dimensional potential energy surface.…
Hydrogenation reactions of CO in inter- and circumstellar ices are regarded as an important starting point in the formation of more complex species. Previous laboratory measurements by two groups on the hydrogenation of CO ices resulted in…