Table 3 Experimental excitation energies of the alkaline atoms M and ions M+ from the electronic ground state to the reference state in the complexes M(N2)8 and [M(N2)8]+ (M = Ca, Sr, Ba)

From: Octa-coordinated alkaline earth metal–dinitrogen complexes M(N2)8 (M=Ca, Sr, Ba)

 

Excitationa

Ca

Sr

Ba

Neutral atom

(n)s2(n−1)d0 → (n)s0(n−1)d2

124.2b

127.2c

59.8d

Cation

(n)s1(n−1)d0 → (n)s0(n−1)d1

39.0b

41.6e

13.9d

  1. Values are given in kcal mol−1
  2. aThe electronic ground states are 1S for the neutral atoms M and 2S for the ions M+. The lowest lying excited reference states of the neutral atoms are 3F for Ca and Ba and 3P for Sr. The lowest lying excited reference state of the cations M+ is 2D. The cited values refer to the lowest J level
  3. bref. 29
  4. cref. 30
  5. dref. 31
  6. eref. 32
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