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Theoretical study of the bonding in LaFe2+, LaRu2+ and YRu2+

✍ Scribed by Charles W. Bauschlicher Jr.; Stephen R. Langhoff

Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
390 KB
Volume
161
Category
Article
ISSN
0009-2614

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✦ Synopsis

The bonding in IaFe2* and IaRt?+ involves nearly equal contributions from Ia+ and La2+. The second IP ofY is larger than that of La and this leads to predominantly Y+ +Ru+ character in the YRu*+ wavefunction. The remarkable stability of these systems derives from multiple d-d bonds that lead to a bond-order of between two and three. Thus the ground states of these dications, which have relatively deep molecular wells and large barriers to dissociation, have essentially infinite lifetimes with respect to unimolecular decay.

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