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

Paper i 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.