A Bond Order approach to a process oriented fitting of Potential Energy Surfaces

Abstract

Flexible and easy to reuse potential energy surface formulations play an important role in the cooperative assemblage of simulations of chemical processes based on atom- istic approaches. We discuss in this paper the fitting of potential energy surfaces for two and three atoms via a Bond Order approach to the formulation of the interaction terms. As a case study, we consider here diatomic and triatomic Nitrogen systems.