C80, C86, C88: Semiempirical and ab initio SCF calculations

Zdeněk Slanina, Shyi Long Lee, Ludwik Adamowicz

Research output: Contribution to journalArticle

31 Scopus citations

Abstract

Three complete sels of the isolated-pentagon-rule fullerene isomers are considered-C80 (7 species), C86 (19 species), and C88 (35 species). The interisomerk separation energetics is essentially similar at semiempirical (AMI, SAM1) and ab initio (HF/STO-3G, HF/3-21G, HF/4-31G) levels. For the C0 set, the HF/4-31G computations explain why the lowest-energy isomer is not experimentally observed. The computations also agree with observations on C86 and C88.

Original languageEnglish (US)
Pages (from-to)529-535
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume63
Issue number2
DOIs
StatePublished - Jan 1 1997

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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