An Ab Initio Pseudopotential Study of M_nPo (M = Cu,Ag,Au;n = 1,2) Systems

摘要

The small coinage-metal polonium compounds MPo and M_2P0,(M = Cu,Ag,Au) are studied at Hartree-Fock (HF),second-order Moller-Plesset perturbation theory (MP2),and coupled cluster method CCSD(T) levels using relativistic and non-relativistic pseudopotentials.The calculated geometries indicate that the M_2P0 (M = Cu,Ag,Au) systems have bent structures of approx 64 deg angles.Electron correlation corrections to the bond length M-Po are extremely small,but to the bond angle M-Po-M are significant;in general,it was reduced from 86 deg to 64 deg .Relativistic effects on bond angle are small,but on bond length are distinct.Both electron correlation effects and relativistic effects are essential to determine the geometry and relative stability of the systems.It can be predicted that AU_2Po is relatively stable compared with Ag_2Po.