Theoretical determination of the alkali-
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Harry Partridge; Charles W. Bauschlicher Jr.; Mariona Sodupe; Stephen R. Langhof
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Article
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1992
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Elsevier Science
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English
โ 459 KB
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, respec