Relativistic pseudopotential calculation of bonding trends in XAu m+ n clusters (X = B−N, Al−S; n = 4−6)

Abstract

Bond lengths, R, of XAu m+ n clusters (X = B−N, Al−S]; n = 4−6) are calculated at HF level using the 11-electron quasirelativistic pseudopotential of Hay and Wadt. The results are 10–22 pm larger than the five experimentally known values for X(AuPPh 3) m+ n systems. For second-row central atoms, R increases with n, in agreement with experiment. For third-row central atoms, the curves cross. The X—Au overlap populations are large and positive, the Au—Au ones small and often negative, suggesting that radial bonding is dominant.