II-orbitals in fullerenes

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Abstract

The measure of the pi content of the canonical orbitals is defined for semiempirical wave-functions and demonstrated for various fullerenes. The excited states of the molecules are characterized in respect of the π → π* and σ → π* transitions. The study was performed within the CNDO/S approximations.

Original languageEnglish
Pages (from-to)419-427
Number of pages9
JournalFullerene Science and Technology
Volume5
Issue number2
DOIs
Publication statusPublished - Jan 1 1997

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ASJC Scopus subject areas

  • Chemical Engineering(all)

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