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A comparative theoretical study of the allyl alkali metals

✍ Scribed by Nicolaas J.R. van Eikema Hommes; Michael Bühl; Paul von Ragué Schleyer; Yun-Dong Wu

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
861 KB
Volume
409
Category
Article
ISSN
0022-328X

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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