Calculated properties of the ‘empty’[AuPH3]2+4 and related systems: role of covalent and correlation contributions
Abstract
Quasirelativistic pseudopotential ab initio calculations on tetrahedral (AuPH3)2+4 reproduce the experimental Au–Au distance in [AuP(But)3]2+4 and suggest that covalent and correlation bonding in this two-electron, four-centre system are comparable.