THEORETICAL-STUDIES OF AG-AG CLOSED-SHELL INTERACTION IN THE SILVER(I) DIMER -MU-(5,7-DIMETHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE) DINITRATO DISILVER(I) - A RHF AND DENSITY-FUNCTIONAL STUDY

Calculations on [Ag(NHCHNH)](2) and [Ag(dmtp)(NO3)](2) complexes have been performed at RHF, DFT (B3LYP), and MP2 levels. Geometry optimizat ions have been performed on both compounds comparing the result obtain ed with the different levels of theory and basis set against the avail able experimental X-ray data. The existence of M...M interaction at th e different levels has been studied on both complexes using the Bader ''Atoms in molecules'' methodology.