AM1 Computations of C60O2

Zdenek Slanina, Filip Uhlik, Shyi Long Lee, Ludwik Adamowicz

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The C60O2 structures with a trans ( the most distant) arrangement of the oxygen atoms are treated by means of the AM1 quantum-chemical method. Full geometry optimization of the D2h and C2h structures is performed together with vibrational harmonic analysis (the latter structures is lower in energy by about 103 kJ/mol). Low-lying triplet states are pointed out. In the D2h structure the O-bridged C-C bond is elongated to 1.55 A, while in the C2h is broken.

Original languageEnglish (US)
Pages (from-to)73-88
Number of pages16
JournalFullerene Science and Technology
Volume2
Issue number1
StatePublished - 1994

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harmonic analysis
Harmonic analysis
atomic energy levels
oxygen atoms
Oxygen
Atoms
optimization
Geometry
geometry
energy

ASJC Scopus subject areas

  • Chemical Engineering(all)

Cite this

Slanina, Z., Uhlik, F., Lee, S. L., & Adamowicz, L. (1994). AM1 Computations of C60O2. Fullerene Science and Technology, 2(1), 73-88.

AM1 Computations of C60O2. / Slanina, Zdenek; Uhlik, Filip; Lee, Shyi Long; Adamowicz, Ludwik.

In: Fullerene Science and Technology, Vol. 2, No. 1, 1994, p. 73-88.

Research output: Contribution to journalArticle

Slanina, Z, Uhlik, F, Lee, SL & Adamowicz, L 1994, 'AM1 Computations of C60O2', Fullerene Science and Technology, vol. 2, no. 1, pp. 73-88.
Slanina Z, Uhlik F, Lee SL, Adamowicz L. AM1 Computations of C60O2. Fullerene Science and Technology. 1994;2(1):73-88.
Slanina, Zdenek ; Uhlik, Filip ; Lee, Shyi Long ; Adamowicz, Ludwik. / AM1 Computations of C60O2. In: Fullerene Science and Technology. 1994 ; Vol. 2, No. 1. pp. 73-88.
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