Density-functional calculations of the binding energy for a series of the transition-metal dimers and mixed dimers

The binding energy versus internuclear distance has been calculated for a series of the transition-metal dimers and mixed dimers: Ni-2, NiCu, Cu-2, Ag-2, AgPd, Pd-2, Au-2, AuPt, Pt-2. The calculations were performed on a basis of the density functional theory with gradient-corrected exchange-correlation functionals using the Gaussian 94 suite of the programs. The counterpoise correction to the binding energy was applied. The results for the 3d and 4d metals are in very good agreement with the available spectroscopic data.