From LAr to L-ArBeO (L = He, Ne, Ar, HF): Switching on a-hole effects in non-covalent interactions

The nature of a-hole interactions was assayed by comparing the dispersive complexes LAr (L = He, Ne, Ar, HF) with the corresponding L-ArBeO. The latter feature a a-hole at the Ar atom, and this enhances the role of induction or electrostatics at the expense of dispersion. The ensuing effects depend, in particular, on the polarizability, and the electrostatic potential of He, Ne, Ar, and HF. These two properties play a major role in a-hole interactions, and the present study suggests the complexes of ArBeO as suitable model systems to gain further concerning insights.