Ab initio computations on small copper compounds-CuO |
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Authors: | DHW Den Boer EW Kaleveld |
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Institution: | Vakgroep Theoretische Chemie, Rijksuniversiteit Utrecht, Utrecht, The Netherlands |
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Abstract: | Ab initio computations on CuO were performed with the Hartree-Fock method and a proper dissociation MC SCF procedure. In particular the influence of the GTO basis set for Cu in molecular computations has been studied. A potential energy curve and a Mulliken population analysis are presented. The equilibrium bond length is predicted reasonably well but the dissociation energy is only a fraction of the observed value. The bond appears to be a slightly ionic δ-type bond, in which metal 3d orbitals participate only to a small extent. |
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Keywords: | Mailing address: Wright-Rieman Laboratories Rutgers University Piscataway New Jersey 08854 USA |
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