VIBrational and Rotational Excitation in Astronomically relevant molecular Collisions

ongoing

The aim of the VIBREAC project is to develop a new computational tool based on a quasi-classical statistical model for the state-to-state treatment of molecular interactions. Recent conferences and commission reports of leading astronomical networks have emphasised that rovibrationally state-resolved collisional data for molecules are essential for future observational astronomy, as the number of detections of new, complex molecules has increased rapidly in recent years. In interstellar environments where local thermodynamic equilibrium conditions are not fulfilled, collisional and radiative processes compete to populate the rovibrational levels, which should be taken into account in proper astrophysical models. The accurate interpretation of the observations, which allows the relative abundance of particular molecules to be inferred, therefore requires a proper knowledge of both their collisional and radiative properties upon their interaction with the most abundant interstellar species such as H2, He or H. In the project, we will develop a significantly improved quasi-classical trajectory (QCT) molecular scattering model that will be reliable for both reactive and inelastic collisions involving polyatomic species, with full a state-selective resolution of the rotational-vibrational levels of the reactants and products, which is currently beyond the state-of-the-art. Although the fellow already has extensive knowledge in this field, the VIBREAC project will provide him with additional training, new skills and expertise in scattering dynamics and statistical modelling at HUN-REN ATOMKI (Debrecen, Hungary), as well as in computational chemistry and automated potential energy surface calculations during secondments to the University of Szeged (Hungary). Overall, this will consolidate his scientific and transferable skills and allow him to become an independent researcher with the aim of obtaining a permanent academic position at a leading European research centre.