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In order to clarify the nature of the halogen bond (XB), we considered the prototype noble gas-dihalogen molecule (Ng-X 2 ) systems, focusing on the nature, range, and strength of the interaction. We exploited data gained from molecular beam scattering experiments with the measure of interference effects to obtain a suitable formulation of the interaction potential, with the support of high-level ab initio calculations, and charge displacement analysis. The essential interaction components involved in the Ng-X 2 adducts were characterized, pointing at their critical balance in the definition of the XB. Particular emphasis is devoted to the energy stability of the orientational Ng-X 2 isomers, the barrier for the X 2 hindered rotation, and the influence of the X 2 electronic state. The present integrated study returns reliable force fields for molecular dynamic simulations in Ng-X 2 complexes that can be extended to systems with increasing complexity and whose properties depend on the selective formation of XB.

The Halogen-Bond Nature in Noble Gas–Dihalogen Complexes from Scattering Experiments and Ab Initio Calculations