Level ordering in ferrocence. A comparis
β
E.J. Baerends; P. Ros
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Article
π
1973
π
Elsevier Science
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English
β 246 KB
Hartree-Fock-Slater calculations, employing the Xtr exchange but 110 muffin-tin restrictions, NC reporte< for fcrrocene. The calculated ionization potentials and charge distribution arc compared with Hartree-Fock results and with experiment.