Electronic, spectroscopic, dynamic and thermodynamic properties of systems formed by noble gases and oxygen

Abstract

Using accurate methodologies, an extensive study was conducted to investigate the electronic, spectroscopic, dynamic, and thermodynamic properties of systems comprising noble gases (Ng) and oxygen atoms in low-lying electronic states derived from the Ng (1S) + O (3P) separated atom limits. Our target has been to obtain information complementary to that provided by previous important studies performed on such systems. The analysis of electronic energy decomposition indicates that Ng–O systems exhibit a significant non-covalent nature in the resulting bond. In terms of thermodynamics, the Ar–O and He–O systems demonstrate the highest and lowest propensity, respectively, for formation within 50–500 K. The populations of vibrational levels in the Ne–O, Ar–O, Kr–O, and Xe–O systems exhibit an inverted distribution as the temperature is increased from 50 K to room temperature and 500 K. This fact may serve as motivation for future experimental-theoretical studies, as they suggest that these systems may have possible technological applications in lasers.