Ab initio Calculations on the (ClAuPH₃)₂ Dimer with Relativistic Pseudopotential: Is the “Aurophilic Attraction” a Correlation Effect?

Abstract

The strength and range of the empirically found Auċ Au interaction is reproduced if correlation effects are considered in calculations performed for the dimer (ClAuPH3)2 in the three arrangements AC. However, C remains repulsive. The electrostatic interactions between the monomers dominate at the Hartree–Fock level.