Semiempirical vibrational and electronic
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James J. P. Stewart; Michael B. Coolidge
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Article
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1991
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John Wiley and Sons
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English
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The electronic and vibrational structures of C,, and C,,, have been calculated at the PM3 semiempirical level. C, has a partially delocalized structure, while C,, has both a localized set and a delocalized set of MOs. As with AM1 and MNDO, PM3 predicts the heat of formation of C,, to be greater than