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

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 polarizabili

SUBMITTER: Lombardi A 

PROVIDER: S-EPMC6540877 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature