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
J. Elbahraoui et al., 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, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(14), 1998, pp. 2443-2448
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.