Relativistic Electronic Structure of Ag2 and Au2 Molecules
Elsevier B. V.
The relativistic electronic structures of the Ag2 and Au2 molecules have been calculated using the recently developed self-consistent-field Xα Dirac-scattered-wave programs. Calculations have been carried out for transition energies and ionization potentials for selected molecular orbitals. The results indicate a large degree of s-d hybridization in the ground state of the Au2 molecule. The calculations are in good agreement with other theoretical work and with existing experimental results.
S. Rabii and C.Y. Yang, “Relativistic Electronic Structure of Ag2 and Au2 Molecules,” Chemical Physics Letters 105, 480-483 (1984).