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Hueckel molecular orbital .pi. resonance energies. Nonalternant hydrocarbons

✍ Scribed by Hess, B. Andes; Schaad, L. J.

Book ID: 126884859
Publisher: American Chemical Society
Year: 1971
Tongue: English
Weight: 679 KB
Volume: 36
Category: Article
ISSN: 0022-3263
DOI: 10.1021/jo00821a032

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Dissociation energies for the Cl and C2 hydrocarbons are calculated within the LCAO SCF framework using a minimal basis set of Slattr-type atomic orbitals. With the exception of the diatomic dissociation energies of C2 and CH calculated values are in good agreement with experiment. H atom -0.4949 C2