SCF-SW-Xα Calculations on molybdenum—halogen cluster compounds |
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Authors: | G Seifert G Großmann H Müller |
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Institution: | Sektion Chemie der Technischen Universität Dresden, DresdenG.D.R.;Sektion Chemie der Friedrich-Schiller-Universität Jena, JenaG.D.R. |
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Abstract: | The electronic structures of the cluster cations Mo6 X4+8 (X = F, Cl, Br, I) have been calculated using the SCF—SW—Xα method. The eigenvalue spectra obtained are discussed and compared with results of other quantum-chemical studies of such systems. The results of population analysis are used to discuss the charge distribution in the clusters studied. A qualitative discussion of the Mo-Mo and Mo-X bond strengths is also presented. Finally, calculated bond energies are compared with adsorption energies. |
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