Process driven potentials for Open Molecular Science Cloud computational Services: the Nitrogen case study

The paper aims to illustrate the ongoing work to develop Open Molecular Science Cloud services for Astrochemistry enabling distributed computational molecular simulations based on the formulation of the potential energy of their reactive and non reactive state selected elementary components. To this end the paper leverages experimental and theoretical information supporting the building of reliable descriptors of the potential energy, the singling out of the channels driving the dynamical behaviour of the molecular system and the characterizing of the energy dependence of the efficiency of the occurring elementary collisions. In particular, the paper focuses on the advantage of using potential energy surfaces combining longer range (Improved Lennard-Jones) and shorter range (Bond Order) functional forms targeting the full range description of the evolution of the chemical process from asymptotes inward to strong interaction regions and from internal regions backward to the (same or different) asymptote. As a case study we examine here some nitrogen based systems and discuss the connection between the the features of the used potential energy surface and some improvements proposed to their currently used formulation.