Am1 computations of c60O2

Zdenek Slanina; Filip Uhlfk; Shyi Long Lee; Ludwik Adamowicz

doi:10.1080/15363839408011918

Am1 computations of c₆₀O₂

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

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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 D_2h and C_2h structures is performed together with vibrational harmonic analysis (the latter structure 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 C<ih is broken.

Original language	English (US)
Pages (from-to)	73-88
Number of pages	16
Journal	Fullerene Science and Technology
Volume	2
Issue number	1
DOIs	https://doi.org/10.1080/15363839408011918
State	Published - Feb 1 1994

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Chemical Engineering(all)

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Am1 computations of c₆₀O₂

Abstract

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