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

摘要: Bond lengths, R, of XAum+n clusters (X = B−N, Al−S]; n 4−6) are calculated at HF level using the 11-electron quasirelativistic pseudopotential Hay and Wadt. The results 10–22 pm larger than five experimentally known values for X(AuPPh3)m+n systems. For second-row central atoms, R increases with n, in agreement experiment. third-row curves cross. X—Au overlap populations large positive, Au—Au ones small often negative, suggesting that radial bonding is dominant.