Related papers: Quantum mechanical simulations of the radical-radi…
Observations of diffuse clouds showed that they contain a number of simple hydrocarbons (e.g. CH, C$_2$H, (l- and c-)C$_3$H$_2$, and C$_4$H) in abundances that may be difficult to understand on the basis of conventional gas-phase chemical…
The formation of interstellar water has been commonly accepted to occur on the surfaces of icy dust grains in dark molecular clouds at low temperatures (10-20 K), involving hydrogenation reactions of oxygen allotropes. As a result of the…
Dimethyl ether is one of the most abundant interstellar complex organic molecules. Yet its formation route remains elusive. In this work, we have performed electronic structure and kinetics calculations to derive the rate coefficients for…
1-propanol (CH3CH2CH2OH) is a three carbon-bearing representative of primary linear alcohols that may have its origin in the cold dark cores in interstellar space. To test this, we investigated in the laboratory whether 1-propanol ice can…
Chemical processes taking place on ice-grain mantles are pivotal to the complex chemistry of interstellar environments. In this study, we conducted a comprehensive analysis of the catalytic effects of an amorphous solid water (ASW) surface…
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…
Context. Radical chemical reactions on cosmic dust grains play a crucial role in forming various chemical species. Among different radicals, the hydroxyl (OH) is one of the most important ones, with a rather specific chemistry. Aims. The…
Networks of reactions on dust grain surfaces play a crucial role in the chemistry of interstellar clouds, leading to the formation of molecular hydrogen in diffuse clouds as well as various organic molecules in dense molecular clouds. Due…
A model Hamiltonian for the reaction CH$_4^+ \rightarrow$ CH$_3^+$ + H, parametrized to exhibit either early or late inner transition states, is employed to investigate the dynamical characteristics of the roaming mechanism. Tight/loose…
Methyl acetate (CH_3COOCH_3) has been recently observed by IRAM 30 m radio telescope in Orion though the presence of its deuterated isotopomers is yet to be confirmed. We therefore study the properties of various forms of methyl acetate,…
Quantitative and mechanistically-detailed kinetics of the reaction of hydroxyl radical (OH) with carbon monoxide (CO) have been a longstanding goal of contemporary chemical kinetics. This fundamental prototype reaction plays an important…
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 +…
Acetic acid (CH3COOH) was detected in the gas toward interstellar clouds, hot cores, protostars and comets. Its formation in ice mantles was proposed and acetic acid awaits detection in the infrared spectra of the ice as most other COMs…
Although still poorly understood, the chemistry that occurs on the surfaces of interstellar dust particles profoundly affects the growth of molecules in the interstellar medium. An important set of surface reactions produces icy mantles of…
The product formation channels of ground state carbon atoms, C(3P), reacting with ammonia, NH3, have been investigated using two complementary experiments and electronic structure calculations. Reaction products are detected in a gas flow…
The chemical evolution in star forming regions is driven by the interplay between gas and ice mantles. Identifying the ice compositions at the early stage of star formation thus provides constraints on the chemical processes inaccessible…
During the formation of stars, the accretion of the surrounding material toward the central object is thought to undergo strong luminosity outbursts, followed by long periods of relative quiescence, even at the early stages of star…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
We report new computational and experimental evidence of an efficient and astrochemically relevant formation route to formaldehyde (H$_2$CO). This simplest carbonylic compound is central to the formation of complex organics in cold…
Determining the level of chemical complexity within dense starless and gravitationally bound prestellar cores is crucial for constructing chemical models, which subsequently constrain the initial chemical conditions of star formation. We…