✦ LIBER ✦

On the bonding in Mn2+

✍ Scribed by Charles W. Bauschlicher Jr.

Publisher: Elsevier Science
Year: 1989
Tongue: English
Weight: 410 KB
Volume: 156
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(89)87089-7

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✦ Synopsis

Qualitative calculations are presented on the Mn : ion. These yield a "Zi ground state, in agreement with experiment, in which the 3d electrons are ferromagnetically coupled. The 'Z: state of Mn: is found to lie 0.44 eV higher in energy; the 3d electrons on each center are high-spin coupled, but the interatomic coupling is antiferromagnetic.

The large splitting between the "Z,+ and 'Z: states is shown to be due to the intraatomic 4s-3d exchange energy, which is an order of magnitude larger than the weak interatomic 3d-3d interaction. The Mn: ion is compared and contrasted with the Mn, neutral species, where the analogous ' 'i&l and 'X2 states are reversed in order, but almost degenerate.

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