Two c60o structures and their relative stabilities: Am1 computations

Zdenek Slanina, Jean Pierre Francois, Filip Uhlik, Ludwik Adamowicz

Research output: Contribution to journalArticle

11 Scopus citations

Abstract

C60O is studied by means of the AM1 quantum-chemical method. Full geometry optimization of its Csand C2Vstructures, and harmonic vibrational analysis, are employed in the evaluation of the temperature dependence of their relative stabilities. The C2V structure remains a minor component of the equilibrium gas-phase mixture even at high temperatures.

Original languageEnglish (US)
Pages (from-to)537-546
Number of pages10
JournalFullerene Science and Technology
Volume1
Issue number4
DOIs
StatePublished - Nov 1 1993

ASJC Scopus subject areas

  • Chemical Engineering(all)

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