Adsorption of molecular hydrogen on coronene with a new potential energy surface

11 pags., 5 fgs., 4 tabs.Benchmark interaction energies between coronene, CH, and molecular hydrogen, H, have been computed by means of high level electronic structure calculations. Binding energies, equilibrium distances and strengths of the long range attraction, evaluated for the basic configurations of the H-CH complex, indicate that the system is not too affected by the relative orientations of the diatom, suggesting that its behavior can be approximated to that of a pseudoatom. The obtained energy profiles have confirmed the noncovalent nature of the bonding and serve to tune-up the parameters of a new force field based on the atom-bond approach which correctly describes the main features of the H-coronene interaction. The structure and binding energies of (para-H)-coronene clusters have been investigated with an additive model for the above mentioned interactions and exploiting basin-hopping and path integral Monte Carlo calculations for N = 1-16 at T = 2 K. Differences with respect to the prototypical (rare gas)-coronene aggregates have been discussed.The work has been funded by the Spanish grants FIS2013- 48275-C2-1-P, FIS2014-51993-P, FIS2013-41532-P and FIS2016- 79596-P. Allocation of computing time by CESGA (Spain) is also acknowledged. F. P. acknowledges Dipartimento di Chimica, Biologia e Biotecnogie di Perugia for financial support.Peer Reviewe