Abstract
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 and NiO+ comparison is made to molecular beam experiments. For NiCO+ and NiCO comparisons are made to measurements of appearence potentials in fragmentation experiments. In the second application comparisons are made to matrix isolation experiments for NiH2o, CuH2O and Ni(C2H4)n with n=1, 2. The final application is concerned with the modelling of chemical reactions on 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.
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© 1986 D. Reidel Publishing Company
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Blomberg, M., Brandemark, U., Panas, I., Siegbahn, P., Wahlgren, U. (1986). Accurate Studies on the Structure and Reactivity of Transition Metal Complexes and Clusters. In: Veillard, A. (eds) Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry. NATO ASI Series, vol 176. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-4656-9_1
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DOI: https://doi.org/10.1007/978-94-009-4656-9_1
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