RELATIVISTIC PSEUDOPOTENTIAL CALCULATION OF BONDING TRENDS IN B-NAU4-6M+, AL-SAU4-6M+ CLUSTERS

Bond lengths, R, of XAu(n)m+ 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(AuPPh3)n(m+) 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.