Hartree-Fock (HF) calculations of the electronic structure and bonding in gold(III) and gold(V) compounds (AuH3, AuF3, AuCl3, AuH4-, AuF4-, AuCl4-, AuBr4-, AuI4-, AuF6-, Au2H6, Au2F6, Au2Cl6) have been carried out. Nonrelativistic and relativistic pseudopotentials were applied using a [Xe4f14]-core definition for the gold atom, however, including the 5s and 5p electrons in the valence space. All bond distances and angles were optimized. Moller-Plesset (MP2-4) calculations on the stability of gold(III) halide complexes were carried out to study the effects of electron correlation at the nonrelativistic and relativistic level of the theory. The relativistic effects in the Au-L bond are analyzed. Relativistic changes in Au(III)-ligand bond distances are calculated to be small compared to those in Au(I) compounds. However, relativistic changes in Au(III)-ligand stretching force constants are very large and of comparable magnitude to that in Au(I) compounds.
No takes yet. Share an insight, caveat, or question.
Schwerdtfeger et al. (1992) studied this question.