Potential Energy Surfaces for Noble Gas (Ar, Kr, Xe, Rn)–Propylene Oxide Systems: Analytical Formulation and Binding

Abstract

Multidimensional potential energy surfaces for heavy noble gas–propylene oxide systems are obtained by applying the phenomenological method successfully used to describe homologous systems involving He and Ne atoms. Such potential energy surfaces, where the interaction exclusively arises from the anisotropic van der Waals interaction components, are given in an analytical form. Therefore, they can be easily used as force fields to carry out molecular simulations to evaluate spectroscopic features and the dynamical selectivity of weakly bound complexes formed by propylene oxide (a prototype chiral species) with a noble gas atom (a prototype isotropic partner) by two-body collisions under a variety of conditions. Several potential energy minima are identified on the surfaces, which are confirmed and characterized by high level ab initio calculations. The next step to further generalize this methodology is its extension to systems involving propylene oxide-diatomic molecules (as H2, O2 and N2), as well as to propylene oxide dimers.