Apparently counter-intuitive with respect to the customary
perception, one may observe that the depopulation of
upper LF orbitals leads, in the numerical experiment of construction
from fragments, to a stabilizing effect, due to the preponderance
of electrostatic relaxation of the repulsion between d
electrons and the negatively charged ligands, which supersedes
the LF stabilization on the metal ion. From a certain perspective,
the effects discussed can be considered a byproduct of the choice
of starting with a spherically averaged metal ion fragment.
Apparently counter-intuitive with respect to the customary
perception, one may observe that the depopulation of
upper LF orbitals leads, in the numerical experiment of construction
from fragments, to a stabilizing effect, due to the preponderance
of electrostatic relaxation of the repulsion between d
electrons and the negatively charged ligands, which supersedes
the LF stabilization on the metal ion. From a certain perspective,
the effects discussed can be considered a byproduct of the choice
of starting with a spherically averaged metal ion fragment.
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