Theory of the d10-d10 closed-shell attraction.: 4.: X(AuL)nm+ centered systems

The title species with the central atoms C, N, O, P, and S and up to six -AuPH3 ligands were studied at the MP2 level using effective core potentials. Structural parameters of the experimental systems were reproduced well. Two different ways of estimating the intramolecular gold-gold interaction energy from the calculated total energies are proposed, and the calculated interaction energies are found to correlate with the gold-gold distances in the systems. A giant proton binding energy of 1213 kJ/mol is calculated for the C-4v species [HC(AuPH3)(4)](+).