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Theoretical determination of the alkali-metal superoxide bond energies

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

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
459 KB
Volume
195
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

The bond dissociation energies for the alkali-metal superoxides have been computed using extensive Gaussian basis sets and treating electron correlation at the modified coupled-pair functional level. Our computed Do values are 61.4, 37.2, 40.6, and 38.4 kcal/mol for LiO2, NaO2, KO2, and RbO2, respectively. These values, which are expected to be lower bounds and accurate to 2 kcal/mol, agree well with some of the older flame data, but rule out several recent experimental measurements.

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