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Nonempirical calculations on diatomic transition metals. II. RHF investigation of lowest closed-shell states of homonuclear 3d transition-metal dimers†
Andreas Wolf,
Hans-Herbert Schmidtke,
Andreas Wolf
Institut für Theoretische Chemie, Universität Düsseldorf, Universitätsstraße, 1, D-4000 Düsseldorf 1, Germany
Search for more papers by this authorHans-Herbert Schmidtke
Institut für Theoretische Chemie, Universität Düsseldorf, Universitätsstraße, 1, D-4000 Düsseldorf 1, Germany
Search for more papers by this authorAndreas Wolf,
Hans-Herbert Schmidtke,
Andreas Wolf
Institut für Theoretische Chemie, Universität Düsseldorf, Universitätsstraße, 1, D-4000 Düsseldorf 1, Germany
Search for more papers by this authorHans-Herbert Schmidtke
Institut für Theoretische Chemie, Universität Düsseldorf, Universitätsstraße, 1, D-4000 Düsseldorf 1, Germany
Search for more papers by this author†
For No. I in this series, see Ref. 31.
Abstract
Potential-energy curves of the 3d dimer series Sc2 through Cu2 are calculated for the lowest closed-shell states within the nonempirical RHF formalism using limited basis sets of minimal to near-double-zeta–plus-polarization size. Calculated spectroscopic constants are compared to semiempirical results as well as to experimental estimates. The possibility for closed- or open-shell ground states is discussed for each dimer. For diatomic Sc and Cu a detailed study of basis set effects on calculated molecular constants is carried out.
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