Two c60o structures and their relative stabilities

Am1 computations

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

Research output: Contribution to journalArticle

11 Citations (Scopus)

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

Fingerprint

vapor phases
harmonics
temperature dependence
optimization
evaluation
geometry
Gases
Temperature
Geometry

ASJC Scopus subject areas

  • Chemical Engineering(all)

Cite this

Two c60o structures and their relative stabilities : Am1 computations. / Slanina, Zdenek; Francois, Jean Pierre; Uhlik, Filip; Adamowicz, Ludwik.

In: Fullerene Science and Technology, Vol. 1, No. 4, 01.11.1993, p. 537-546.

Research output: Contribution to journalArticle

Slanina, Zdenek ; Francois, Jean Pierre ; Uhlik, Filip ; Adamowicz, Ludwik. / Two c60o structures and their relative stabilities : Am1 computations. In: Fullerene Science and Technology. 1993 ; Vol. 1, No. 4. pp. 537-546.
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