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
The s and p character of the electronic structure of C20, C60 and C70
✍ Scribed by J. Ortíz-Saavedra; F. Aguilera-Granja; J. Dorantes-Dávila; J.L. Morán-López
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 384 KB
- Volume
- 85
- Category
- Article
- ISSN
- 0038-1098
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