Force Fields for the Boron Trihalides

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Abstract
The method of Edgell and Moynihan for determining Coriolis zeta constants from the infrared band contours of degenerate vibrational modes was verified for selected molecules and was then applied toward computing the zeta values of the E symmetry vibrations of the boron-trihalide molecules. Since it is not feasible to define unique potential functions for the BX3 species from only frequency data, general force fields were determined for the series by combining both the Coriolis zeta constants and the observed isotopic frequency data in a least-squares refinement scheme. The final force fields indicate that the sensitive stretch—bend interaction constant is a significantly large negative quantity that decreases as the series progresses from BF3 to BI3.