Accurate Studies on the Structures and Reactivities of Transition Metal Complexes and Clusters

Paper in proceeding, 1986

Three different applications of CASSCF and Ci methods on transition metal systems are described. The first application is concerned with the accuracy of calculated binding energies. For NiH+ ad NiO+ comparison is made to molecular beam experiments. For NiCO+ and NiCO comparisons are made to measurements of appearance potential in fragmentation experiments. In the second application, comparisons are made to matrix isolation experiments for Ni(H2O), Cu(H2O), and Ni(C2H4)n with n=1,2. The final application is concerned with the modeling of chemical reactions of transition metal surfaces. A strategy for choosing a proper effective core potential for the metal atoms is outlined. Preliminary results for O2 dissociation on nickel clusters are presented.