Full Dimensional Potential Energy Function and Calculation of State-Specific Properties of the CO+N2 Inelastic Processes Within an Open Molecular Science Cloud Perspective.

Andrea Lombardi,Fernando Pirani,Massimiliano Bartolomei,Antonio Laganà,Cecilia Coletti

doi:10.3389/fchem.2019.00309

Abstract

A full dimensional Potential Energy Surface (PES) of the CO + N2 system has been generated by extending an approach already reported in the literature and applied to N2-N2 (Cappelletti et al., 2008), CO2-CO2 (Bartolomei et al., 2012), and CO2-N2 (Lombardi et al., 2016b) systems. The generation procedure leverages at the same time experimental measurements and high-level ab initio electronic structure calculations. The procedure adopts an analytic formulation of the PES accounting for the dependence of the electrostatic and non-electrostatic components of the intermolecular interaction on the deformation of the monomers. In particular, the CO and N2 molecular multipole moments and electronic polarizabilities, the basic physical properties controlling the behavior at intermediate and long-range distances of the interaction components, were made to depend on relevant internal coordinates. The formulated PES exhibits substantial advantages when used for structural and dynamical calculations. This makes it also well suited for reuse in Open Molecular Science Cloud services.

Highlights

The presence of significant traces of CO in gaseous systems in which molecular nitrogen N2 is an abundant component is a frequent situation in astrochemistry, plasma chemistry and combustion
CO can be seen as the smallest molecule that could serve as a source of oxygen and carbon in space and planetary atmospheres
In this work we have presented an accurate full dimensional potential energy surface for the CO-N2 system, characterized by an extension of the bond-bond formulation of the intermolecular interactions

Summary

Introduction

The presence of significant traces of CO in gaseous systems in which molecular nitrogen N2 is an abundant component is a frequent situation in astrochemistry, plasma chemistry and combustion. Organic hazes are interesting due to astrobiological implications, such as the potential for Titan’s atmosphere to contain the building blocks of life (Hörst, 2012; Fabiano et al, 2017) It was recently shown in a series of atmosphere simulation experiments using gas mixtures of CO, CH4, and N2 (Hörst et al, 2018) that the inclusion of CO has a dramatic effect on the gas phase chemistry as well as on the density and composition of the solid material that is formed. CO can be seen as the smallest molecule that could serve as a source of oxygen and carbon in space and planetary atmospheres

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