Two c60o structures and their relative stabilities: Am1 computations

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

doi:10.1080/15363839308009529

Two c⁶⁰o structures and their relative stabilities: Am1 computations

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

Research output: Contribution to journal › Article › peer-review

11 Scopus citations

Abstract

C⁶⁰O is studied by means of the AM1 quantum-chemical method. Full geometry optimization of its C^sand C^2Vstructures, and harmonic vibrational analysis, are employed in the evaluation of the temperature dependence of their relative stabilities. The C^2V structure remains a minor component of the equilibrium gas-phase mixture even at high temperatures.

Original language	English (US)
Pages (from-to)	537-546
Number of pages	10
Journal	Fullerene Science and Technology
Volume	1
Issue number	4
DOIs	https://doi.org/10.1080/15363839308009529
State	Published - Nov 1 1993

ASJC Scopus subject areas

General Chemical Engineering

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10.1080/15363839308009529

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title = "Two c60o structures and their relative stabilities: Am1 computations",

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.",

author = "Zdenek Slanina and Francois, \{Jean Pierre\} and Filip Uhlik and Ludwik Adamowicz",

note = "Funding Information: This work was supported by the National Fund for Scientific Research of",

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AU - Slanina, Zdenek

AU - Francois, Jean Pierre

AU - Uhlik, Filip

AU - Adamowicz, Ludwik

N1 - Funding Information: This work was supported by the National Fund for Scientific Research of

PY - 1993/11/1

Y1 - 1993/11/1

N2 - 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.

AB - 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.

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U2 - 10.1080/15363839308009529

DO - 10.1080/15363839308009529

M3 - Article

AN - SCOPUS:0008668527

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JO - Fullerene Science and Technology

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ER -

Two c⁶⁰o structures and their relative stabilities: Am1 computations

Abstract

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