Theoretical prediction of the noble gas complexes HeAuF and NeAuF

Ab initio calculations were carried out to investigate the structures and the stability of the noble gas complexes HeAuF and NeAuF through MP2 and CCSD(T) methods. The HeAuF was predicted to have a linear structure with weak He—Au covalent bonding, the distance of which is closer to the covalent limit in comparison with the corresponding van der Waals limit. The dissociation energy with respect to He + AuF was found to be 24 and 26 kJ·mol⁻¹ at the CCSD(T)/basis set B and B′ levels, respectively. However, similar calculations for NeAuF indicate that NeAuF is not a stable species.