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Rh2(O2CR)4(H2O)+2: theoretical confirmation of the σ2π4δ2δ★2π★3 ground state

✍ Scribed by Pierre Mougenot; Jean Demuynck; Marc Bénard

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
414 KB
Volume
136
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio SCF/CI calculations on Rh2(02CH)4(H20)2+ indicate that the odd electron is accommodated in the quasi-degenerate x&,_~~ orbital, in agreement with a recent analysis of the ESR spectrum. The failure of previous theoretical treatments is attributed to the artificially delocalized description of the X* and S* positive holes over the two metal atoms.

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