Accessibility navigation

The calculation of force constants and normal co-ordinates II: methyl fluoride

Aldous, J. and Mills, I. (1962) The calculation of force constants and normal co-ordinates II: methyl fluoride. Spectrochimica Acta, 18 (8). pp. 1073-1091. ISSN 0371-1951

Full text not archived in this repository.

It is advisable to refer to the publisher's version if you intend to cite from this work. See Guidance on citing.

To link to this item DOI: 10.1016/0371-1951(62)80119-2


The mathematical difficulties which can arise in the force constant refinement procedure for calculating force constants and normal co-ordinates are described and discussed. The method has been applied to the methyl fluoride molecule, using an electronic computer. The best values of the twelve force constants in the most general harmonic potential field were obtained to fit twenty-two independently observed experimental data, these being the six vibration frequencies, three Coriolis zeta constants and two centrifugal stretching constants DJ and DJK, for both CH3F and CD3F. The calculations have been repeated both with and without anharmonicity corrections to the vibration frequencies. All the experimental data were weighted according to the reliability of the observations, and the corresponding standard errors and correlation coefficients of the force constants have been deduced. The final force constants are discussed briefly, and compared with previous treatments, particularly with a recent Urey-Bradley treatment for this molecule.

Item Type:Article
Divisions:Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:7360

University Staff: Request a correction | Centaur Editors: Update this record

Page navigation