The lowdin challenge:origin of the n+e,n (madelung) rule for filling the orbital configurations of the periodic table

摘要

The periodic table may be viewed as an s-block and rho-block framework internally perturbed by d and f electrons.A perturbation operatoris devised to search the table for small energy changes andto locate the d-and f-blocks.The unusually large s/d and s/f radialextent ratios are discussed and related to the unexpected order of ns and (n-1)d occupancy and to the charge transfer froms tod orbitals that occurs in transition metal complexes.The orbitals and their properties,obtained from Desclaux's 1973 Frock-Dirac neutral atomcalculations for Z=1-118,are employed toverify our analysis.