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
Electronic and vibrational properties of laser modified C60
β Scribed by G.P. Lopinski; J.R. Fox; J.S. Lannin
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 399 KB
- Volume
- 239
- Category
- Article
- ISSN
- 0009-2614
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