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Semiempirical vibrational and electronic structures of C60 and C70

✍ Scribed by James J. P. Stewart; Michael B. Coolidge

Publisher: John Wiley and Sons
Year: 1991
Tongue: English
Weight: 498 KB
Volume: 12
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540120915

No coin nor oath required. For personal study only.

✦ Synopsis

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 that of C,,,, and that C,,, is the thermodynamically more stable species. Calculation of the normal modes was accelerated over 40 times by limited use of symmetry theory.

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