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

Margareta Blomberg ; Ulf Brandemark ; Itai Panas (Institutionen för oorganisk miljökemi) ; Per Siegbahn ; Ulf Wahlgren
NATO Science Series C: Vol. 176 (1986), p. 1-14.
[Konferensbidrag, refereegranskat]

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.

Denna post skapades 2011-11-16.
CPL Pubid: 148600


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