Abstract
Abstract The anharmonic coefficients, x ss ' and the rotation-vibration interaction constants α s and β s of BF 3 have been calculated from an assumed anharmonic potential function, consisting of a harmonic force field in instantaneous curvilinear coordinates with a Morse function for each bond-stretching coordinate. This model gives calculated quantities in fairly good agreement with those determined experimentally from the rotation-vibration spectra except for the rotation-vibration interaction constant of the out-of-plane bending mode. In order to reproduce, in our calculation, the experimental value of this quantity we needed to include a fairly large cross term in the potential energy coupling the BF stretching and out-of-plane deformation coordinates.
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