THE CALCULATION OF FORCE CONSTANTS AND NORMAL CO-ORDINATES. II. METHYL FLUORIDE
Journal Article
·
· Spectrochimica Acta (England) Divided into Spectrochim. Acta, Part A and Spectrochim. Acta, Part B
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 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 D/sub J/ and D/sub JK/, for both CH/sub 3/F and CD/sub 3/F. 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. (auth)
- Research Organization:
- Univ. of Reading, Eng.
- NSA Number:
- NSA-16-026884
- OSTI ID:
- 4808194
- Journal Information:
- Spectrochimica Acta (England) Divided into Spectrochim. Acta, Part A and Spectrochim. Acta, Part B, Journal Name: Spectrochimica Acta (England) Divided into Spectrochim. Acta, Part A and Spectrochim. Acta, Part B Vol. Vol: 18; ISSN SPACA
- Country of Publication:
- Country unknown/Code not available
- Language:
- English
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