Molecular Formation upon Ionization of van der Waals Clusters and Implication to Astrochemistry

The presence and formation of a large variety of organic molecules in the interstellar medium is evident from both astronomical data of absorption and emission bands at different regions of the spectrum. Specifically, polycyclic aromatic hydrocarbons (PAHs) are ubiquitous in the interstellar medium (ISM). The mechanism for their formation in ISM‘s low temperature environment is, as of yet, a mystery nonetheless. Understanding the mechanism of formation of complex molecules such as PAHs and nitrogen-based PAHs (PANH) in the ISM is a long-standing challenge which has been drawing a growing attention for the past several decades. In this review we wish to emphasize two things: Firstly, the essential role quantum chemistry can play in the study of astrochemical reactions. Secondly, we wish to demonstrate that said variety of possibilities for chemical reaction, starting upon ionization of van der Waals clusters. The potential for different chemical reactions to occur within a cluster environment arises from the fact that such processes can take place at low temperatures as the systems pose large amounts of energy upon ionization. Moreover, the spectator molecules in the cluster can provide a dissipation route for energy by detachment from the cluster, thus the system can stabilize efficiently even at low densities. The spectator molecules can also change the potential energy surface, by which it will pose a catalytic effect for certain reactions. We will demonstrate this by presenting Ab Initio Molecular Dynamic results on ionization of small acetylene clusters.