Abstract
Non-empirical pseudopotentials derived from relativistic atomic calculations are used in theoretical studies of the CuH and Cu(C2H4) spectra. Five states of ∑ symmetry dissociating into the d10s1 and d9s2 configurations were investigated for the copper-hydride molecule. Spectroscopic constants present an overall good agreement with experimental data. The complex behavior of the potential curves in the intermediate region is analyzed through a diabatic description. The X1∑+ ground state exhibits a strongly ionic character at short internuclear distances. The ground state of the copper-ethylene complex arises from a weak interaction (0.36 eV) between ethylene and the copper atom in its d10s1 configuration. Three bound excited states involving the d10p1 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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© 1986 D. Reidel Publishing Company
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Barthelat, J.C., Hliwa, M., Nicolas, G., Pélissier, M., Spiegelmann, F. (1986). Spectroscopic Studies of Copper Complexes. 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_7
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DOI: https://doi.org/10.1007/978-94-009-4656-9_7
Publisher Name: Springer, Dordrecht
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