Dirac scattered-wave (DSM) calculations are presented for the octahedral Au62+ cluster. The results indicate that the non-relativistic description of chemical bonding is unrealistic, since there is significant s-d hybridization in the bonding molecular orbitals, due to relativistic effects. The calculated value of the splitting (1.93 eV) of the valence d̃ band is in good agreement with the experimentally observed splitting of 1.8 eV in similar gold-phosphine clusters.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry