Related papers: SiS formation in the interstellar medium through S…
The formation of silicon monosulfide (SiS) in space appears to be a difficult process, but the present work is showing that a previously excluded pathway may contribute to its astronomical abundance. Reaction of the radicals SH + SiH…
We have performed a theoretical investigation of the S$^+$($^4$S) + SiH$_{2}$($^1$A$_1$) reaction, a possible formation route of the HSiS$^+$ and SiSH$^+$ cations that are alleged to be precursors of interstellar silicon sulfide, SiS.…
The presence of SiS in space seems to be restricted to a few selected types of astronomical environments. It is long known to be present in circumstellar envelopes around evolved stars and it has also been detected in a handful of…
CS is among the most abundant gas-phase S-bearing molecules in cold dark molecular clouds. It is easily observable with several transitions in the millimeter wavelength range, and has been widely used as a tracer of the gas density in the…
Among the silicon bearing species discovered in the interstellar medium, SiS and SiO stand out as key tracers due to their distinct chemistry and abundances in interstellar and circumstellar environments. Our objective is to enhance the…
We revise the rates of reactions CH + S -> CS + H and C_2 + S -> CS + C, important CS formation routes in dark and diffuse warm gas. We performed ab initio calculations to characterize the main features of all the electronic states…
Carbonyl sulfide (OCS) is widely observed in the gas phase towards star-forming regions and was the first of the only two sulfur-bearing species detected in interstellar ices so far. However, the chemical network governing its formation is…
The interstellar medium is enriched primarily by matter ejected from evolved low and intermediate mass stars. The outflows from these stars create a circumstellar envelope in which a rich gas-phase and dust-nucleation chemistry takes place.…
The rate constants for the formation, destruction, and collisional excitation of SH$^+$ are calculated from quantum mechanical approaches using two new SH$_2^+$ potential energy surfaces (PESs) of $^4A''$ and $^2A''$ electronic symmetry.…
The Si+SO$_2$ reaction is investigated to verify its impact on the abundances of molecules with astrochemical interest, such as SiS, SiO, SO and others. According to our results Si($^3$P) and SO$_2$ react barrierlessly yielding only the…
SiC$_2$ is a fascinating molecule due to its unusual bonding and astrophysical importance. In this work, we report the first global potential energy surface (PES) for ground-state SiC$_2$ using the…
Our automated reaction discovery program, AutoMeKin, has been utilized to investigate the formation of glycolonitrile (HOCH$_{2}$CN) in the gas phase under the low temperatures of the interstellar medium (ISM). The feasibility of a proposed…
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…
Rate constants for the C(3P) + CH3OH reaction have been measured in a continuous supersonic flow reactor over the range 50 K to 296 K. C(3P) was created by the in-situ pulsed laser photolysis of CBr4, a multiphoton process which also…
Understanding the formation of carbonyl sulfide (OCS) in interstellar ices is key to constrain the sulfur chemistry in the interstellar medium (ISM), since it is the only ice S-bearing molecule securely detected thus far. Two general…
In the interstellar medium (ISM), polycylic aromatic hydrocarbons (PAHs) are believed to be an important carbon reservoir, accounting for up to a quarter of all interstellar carbon in our galaxy. This makes the investigation of their…
We investigate the presence of silicon atoms adsorbed on the surface of interstellar polycyclic aromatic hydrocarbons (PAHs) to form SiPAH pi-complexes. We use quantum chemistry calculations to obtain structural, thermodynamic and mid-IR…
The reaction dynamics for the H + HeH$^+$ $\rightarrow$ He + H$_2^+$ reaction in its electronic ground state is investigated using two different representations of the potential energy surface (PES). The first uses a combined kernel and…
We report quantum dynamics calculations of the O + OH -> H + O2 reaction on two different representations of the electronic ground state potential energy surface (PES) using a time-independent quantum formalism based on hyperspherical…
The 29 reactions linking carbon monosulfide (CS) to methyl mercaptan (CH3SH) via ten intermediate radicals and molecules have been characterized with relevance to surface chemistry in cold interstellar ices. More intermediate species than…