Theoretical study on the noble-gas anions F−(NgO)n (Ng = He, Ar, and Kr)

We have calculated the molecular geometries, association energies, and charge distribution of the noble-gas containing anions F−(NgO)n (Ng = He, Ar, Kr; n = 1–6). The geometries of these anions were found to be highly symmetric. The predicted ranges of association energies were 19–39, 37–134, and 58–231 kcal/mol for Ng = He, Ar, and Kr, respectively. The stability of these anions was due to the charge-induced formation of the Ng–O bonds. As the size of the system increases, the charge separation along the Ng–O bond decreases, while the fluorine atom remains fully charged.