Abstract
The nature of the aurophilic interaction is studied by applying local second-order Mo/ller–Plesset perturbation theory (LMP2) on model dimers of ［ X–Au–PH 3 ］ 2 ( X=H , Cl) type. The possibility to decompose the correlation contribution of the interaction energy in the dimer (A–B) into different excitation classes reveals that the dispersion contribution ( A→A ′ ,B→B ′ ) is accompanied by an almost equally important ionic component ( A→A ′ ,B→A ′ ), at shorter distances. Double excitations where at least one electron originates from the gold 5d orbitals account for almost 90% of the attraction. Relativistic effects amount to 28% of the binding energy and can be traced to arise almost exclusively from the relativistic expansion of goldd-shells.
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