The discovery of naturally occurring ArH+ in various regions of the interstellar medium has shown the need for more understanding of the reactions that lead to covalently bonded noble gas molecules. The test comes with trying to predict the formation of other small noble gas molecules. Many molecules have been observed in various interstellar environments, which possess the possibility of bonding with noble gases. This work explores how both argon and neon can form bonds to ligands made of these species through quantum chemical computations. Argon and neon are chosen as they are among the most abundant atoms in the universe but are more polarizable than the more common but smaller helium atom. Reactions leading to noble gas molecules are modeled in the gas phase as well as through the adsorbed phase by catalysis with a polycyclic aromatic hydrocarbon (PAH) surface. The adsorption energy of the neutral noble gas atoms to the surface increases as the size of the PAH also increases but this is still less than 10 kcal/mol. It is proposed and supported herein that an incomingmolecule can bond with the noble gas atom adsorbed onto the PAH, forma stable structure, and allow the PAH to function as the leaving group.This work shows that the noble gas molecules ArCCH+, ArOH+, ArNH+, and NeCCH+ are not only stableminima on their respective potential energy surfaces but also canbe formed in either the gas phase or through PAH adsorption with knownor hypothesized interstellar molecules. Most notably, NeCCH+ does not appear to form in the gas phase but could be catalyzedon PAH surfaces. Hence, the interstellar detection of such moleculescould also serve as a probe for the observation of interstellar PAHs.
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