Christian Klixbull Jørgensen and the Nature of the Chemical Bond in HArF

Abstract

The chemical bond in HArF is investigated with the help of the topological analysis of the electron density distribution and with an energy partitioning analysis. The results give quantitative insight into the nature of the interatomic interactions. The H-ArF bond is mainly covalent while the most important contributions to the argon-fluorine bond come from the electrostatic attraction between HAr⁺ and F^–. The strong interatomic attractions in HArF arise from the concerted hydrogen-argon and argon-fluorine interactions. It is the concert of the two forces which leads to chemically bonded argon. The diatomic species ArH and ArF are only weakly bonded van der Waals complexes.