The general harmonic force field of methyl fluoride

M. M. Law; J. L. Duncan; I. M. Mills

doi:10.1016/0166-1280(92)87052-2

The general harmonic force field of methyl fluoride

M. M. Law, J. L. Duncan^*, I. M. Mills

^*Corresponding author for this work

Chemistry

University of Reading

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

29 Citations (Scopus)

Abstract

The complete general harmonic force field of methyl flouride was recalculated using the most recent literature frequency, Coriolis ζ, and centrifugal distortion data for ¹²CH₃F, ¹³CH₃F, ¹²CD₃F, ¹²CHD₂F and ¹²CH₂DF. The anharmonic corrections applied to the observed frequency data and the adopted molecular geometry are considered to be more realistic than those used hitherto. There is excellent overall agreement between the fitted force constants and the highest quality ab initio force field currently available.

Original language	English
Pages (from-to)	323-331
Number of pages	9
Journal	Journal of Molecular Structure: THEOCHEM
Volume	260
Issue number	C
DOIs	https://doi.org/10.1016/0166-1280(92)87052-2
Publication status	Published - 31 Jul 1992

Bibliographical note

Funding Information:
The authors thank the Carnegie Trust for the Universities of Scotland for support of this work via the award of a studentship to M.M.L. They express their thanks to W. Schneider and W. Thiel (Universittit GH Wuppertal), D. Luckhaus and M. Quack (Laboratorium fur Physikalische Chemie, ETH Zurich) and S. Seeger and P. Botschwina (Institut fur Physikalische Chemie der Universitlt Gottingen) for making available to them results prior to publication.

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title = "The general harmonic force field of methyl fluoride",

abstract = "The complete general harmonic force field of methyl flouride was recalculated using the most recent literature frequency, Coriolis ζ, and centrifugal distortion data for 12CH3F, 13CH3F, 12CD3F, 12CHD2F and 12CH2DF. The anharmonic corrections applied to the observed frequency data and the adopted molecular geometry are considered to be more realistic than those used hitherto. There is excellent overall agreement between the fitted force constants and the highest quality ab initio force field currently available.",

author = "Law, {M. M.} and Duncan, {J. L.} and Mills, {I. M.}",

note = "Funding Information: The authors thank the Carnegie Trust for the Universities of Scotland for support of this work via the award of a studentship to M.M.L. They express their thanks to W. Schneider and W. Thiel (Universittit GH Wuppertal), D. Luckhaus and M. Quack (Laboratorium fur Physikalische Chemie, ETH Zurich) and S. Seeger and P. Botschwina (Institut fur Physikalische Chemie der Universitlt Gottingen) for making available to them results prior to publication.",

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doi = "10.1016/0166-1280(92)87052-2",

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AU - Law, M. M.

AU - Duncan, J. L.

AU - Mills, I. M.

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N2 - The complete general harmonic force field of methyl flouride was recalculated using the most recent literature frequency, Coriolis ζ, and centrifugal distortion data for 12CH3F, 13CH3F, 12CD3F, 12CHD2F and 12CH2DF. The anharmonic corrections applied to the observed frequency data and the adopted molecular geometry are considered to be more realistic than those used hitherto. There is excellent overall agreement between the fitted force constants and the highest quality ab initio force field currently available.

AB - The complete general harmonic force field of methyl flouride was recalculated using the most recent literature frequency, Coriolis ζ, and centrifugal distortion data for 12CH3F, 13CH3F, 12CD3F, 12CHD2F and 12CH2DF. The anharmonic corrections applied to the observed frequency data and the adopted molecular geometry are considered to be more realistic than those used hitherto. There is excellent overall agreement between the fitted force constants and the highest quality ab initio force field currently available.

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The general harmonic force field of methyl fluoride

Abstract

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