DENSITY-FUNCTIONAL CALCULATIONS OF THE BINDING-ENERGY FOR A SERIES OFTHE TRANSITION-METAL DIMERS AND MIXED DIMERS

The binding energy versus internuclear distance has been calculated fo r 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 perf ormed on a basis of the density functional theory with gradient-correc ted exchange-correlation functionals using the Gaussian 94 suite of th e programs. The counterpoise correction to the binding energy was appl ied. The results for the 3d and 4d metals are in very good agreement w ith the available spectroscopic data.