HeF2 and ArF2 molecules from first-principles study

Abstract

Electronic and structural properties of noble gas difluorides XF2 (X = He, Ne, Ar, Kr, and Xe) in linear molecular form are systematically calculated by the first-principles method based on density functional theory. Except NeF2, all the proposed molecules have been found to have stable structures, and a mechanism for the formation of chemical bond between noble gases and fluorines is proposed. Electronic formation enthalpies and vibrational frequencies suggest that molecular HeF2 and ArF2 promise to be experimentally synthesized. This study provides preliminary analysis for later experimental works.