Infrared band contours and potential functions for the perpendicular vibrations of CF3Cl, CF3Br, and CF3I

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Abstract
The infrared band contours of the perpendicular vibrations of CF3Cl, CF3Br, and CF3I were measured in the infrared spectra, and the Coriolis constants for these vibrations were evaluated by a computer‐simulation procedure that calculates the band shape as a function of the molecular parameters. The Coriolis constant for the ν5 band of CF3Br was evaluated by an analysis of the partially resolved Q branches in the high‐resolution spectrum. With the vibrational frequencies and Coriolis constants as input data, the E ‐species force constants of the general harmonic potential function were evaluated. Two different force fields were found for each molecule that exactly fit the experimental data.