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The electron configurations of Ca, Zn and the nine transition elements M in between (and their heavier homologs) are reviewed on the basis of density functional theory and experimental facts. The  d - s  orbital energy and population patterns are systematically diverse. (i) The dominant valence electron configuration of most  free neutral atoms  M 0  of groups  g  = 2–12 is 3 dg −2   4 s2    (textbook rule), or 3 dg −1 4 s   1 . (ii) Formal M   q+    cations in  chemical compounds  have the dominant configuration 3 dg − q4 s0    (basic concept of transition metal chemistry). (iii) M 0  atoms in  metallic phases  [M ∞ ] of hcp, ccp(fcc) and bcc structures have intermediate populations near 3 dg −1   4 s1    (lower d populations for Ca (ca. ½) and Zn (ca. 10)). Including the 4 p  valence orbitals, the dominant metallic configuration is 3 dg − δ   4( sp )   δ    with  δ  ≈ 1.4 (±0.2) throughout (except for Zn). (iv) The 3 d ,4 s  population of  atomic clusters  M   m    varies for increasing  m  smoothly from single-atomic 3 dg −2 4 s   2  toward metallic 3 dg −1 4 s   1 . – The textbook rule for the one-electron energies, i.e.,  n s &lt; ( n −1) d , holds ‘in a broader sense’ for the  s  block, but in general not for the  d  block, and never for the  p  block. It is more important to teach realistic atomic orbital (AO) populations such as the ones given above.

zeitschrift für naturforschung b

d - and  s -orbital populations in the  d  block: unbound atoms in physical vacuum versus chemical elements in condensed matter. A Dronskowski-population analysis