ALL-ELECTRON DIRAC-FOCK-SLATER SCF CALCULATIONS OF THE AU2 MOLECULE

All-electron Dirac-Fock-Slater SCF calculations of the Au2 molecule have been carried out using relativistic numerical atomic basis functions. In order to get a numerically accurate potential energy curve an improved calculation of the direct Coulomb potential has been taken into account. The relativistic effect in the binding energy, the bond distance and the vibration frequency of the ground state potential energy curve have been studied in comparison with consistent non-relativistic results.