Theoretical characterization of the trifluoromethoxy radical

J. S. Francisco; I. H. Williams

doi:10.1016/0009-2614(84)85221-5

Theoretical characterization of the trifluoromethoxy radical

J. S. Francisco, I. H. Williams

Department of Chemistry

University of Cambridge

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

Abstract

The electronic structure, geometry, vibrational frequencies and intensities for the ground and first excited states of the trifluoromethoxy radical have been calculated at the RHF/3-21G level of theory. The consequences of Jahn-Teller distortion and of negative hyperconjugation are discussed and the advantage of analytical determination of harmonic force constants is demonstrated.

Original language	English
Pages (from-to)	240-246
Number of pages	7
Journal	Chemical Physics Letters
Volume	110
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(84)85221-5
Publication status	Published - 28 Sept 1984

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Theoretical characterization of the trifluoromethoxy radical",

abstract = "The electronic structure, geometry, vibrational frequencies and intensities for the ground and first excited states of the trifluoromethoxy radical have been calculated at the RHF/3-21G level of theory. The consequences of Jahn-Teller distortion and of negative hyperconjugation are discussed and the advantage of analytical determination of harmonic force constants is demonstrated.",

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AU - Williams, I. H.

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N2 - The electronic structure, geometry, vibrational frequencies and intensities for the ground and first excited states of the trifluoromethoxy radical have been calculated at the RHF/3-21G level of theory. The consequences of Jahn-Teller distortion and of negative hyperconjugation are discussed and the advantage of analytical determination of harmonic force constants is demonstrated.

AB - The electronic structure, geometry, vibrational frequencies and intensities for the ground and first excited states of the trifluoromethoxy radical have been calculated at the RHF/3-21G level of theory. The consequences of Jahn-Teller distortion and of negative hyperconjugation are discussed and the advantage of analytical determination of harmonic force constants is demonstrated.

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3

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Theoretical characterization of the trifluoromethoxy radical

Abstract

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