Titlebook: Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry; A. Veillard Book 1986 D. Reidel Publishing Company, Dord

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P. Hofmannite stellt. . Der Text zielt auf ein Verst?ndnis der Mathematik als Methode ab, erkl?rt die mathematische Sprache, allgemeine Prinzipien und Konventionen und macht das oft Implizite und Unausgesprochene offizie978-3-662-56805-7978-3-662-56806-4

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The Electronic Structure of Transition Metal Atoms and Diatoms Through Pseudopotential Approaches,proached by comparing results obtained through pseudopotentials including or not mean relativistic terms. Special emphasis is put on the interplay between relativity and correlation effects on atomic spectra or on bond formation. Comparisons between pseudopotential and all electron approaches are also given.

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,Xα Electronic Structure of Transition Metal Halides: Calculation of Ligand-Field Multiplet States, Karplus) is used to evaluate the Coulomb an exchange integrals in terms of the Griffith’s parameters. The energies of the ligand-field excited states of CrF.. and CrCl.. are thus predicted and compared with experiment.

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Spectroscopic Studies of Copper Complexes,omplex arises from a weak interaction (0.36 eV) between ethylene and the copper atom in its d.s. configuration. Three bound excited states involving the d.p. configuration of the copper atom are considered. The calculated vertical transition energies are in good agreement with the observed UV-visible spectrum.

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1389-2185 chemistry into a predictive tool for molecular systems involving only light elements. The situation appears less advanced for systems containing transition metal elements where specific difficulties arise, like those 1inked to the quasi-degeneracy of the lowest atomic states. Correlation effects, wh