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Theoretical study of the 2A22B2 separation of the alkali superoxides

✍ Scribed by Charles W. Bauschlicher Jr.; Mariona Sodupe; Harry Partridge; Stephen R. Langhoff

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
370 KB
Volume
197
Category
Article
ISSN
0009-2614

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✦ Synopsis

The computed 2A2-2B2 separations of the alkali superoxides are in good agreement with those deduced from electron-spin resonance spectra. The calculations definitively show that the ground state of CsOz is *AZ. The larger than expected separation for CsOr, based on the trend from LiOr to RbOx, is attributed primarily to the differential effects of core relaxation. The CsOr dissociation energy is computed to be 42.7 kcal/mol, with an uncertainty conservatively estimated as f 4 kcal/mol.

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