The complete harmonic force field of fluorobenzene has been determined from ab initio Hartree-Fock calculations using the 4-21 Gaussian basis set. As force constants are systematically overestimated at this level of theory, the directly calculated force field was scaled by empirical factors taken over from benzene and methylfluoride. Except for a slight overestimation of the CF stretching frequency, the scaled quantum mechanical (SQM) force field obtained in this way reproduces the experimental fundamental frequencies of the parent molecule and two deuterated isotopomers within 20 cm-1 (with mean deviations below 12 cm-1), and experimental assignments are analyzed on this basis. Theoretical i.r. intensities reproduce the main features of the spectra fairly well.
|Number of pages||11|
|Journal||Spectrochimica Acta Part A: Molecular Spectroscopy|
|Publication status||Published - 1988|
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