Vibrational intensities of F2CO, Cl2CO, and Br2CO

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Abstract
The complete neglect of differential overlap (CNDO) approximate wavefunctions for Cl2CO have been applied to the calculation of the derivatives of the dipole moment with respect to the symmetry coordinates. Although it was not possible to choose unique sets of derivatives in the A1 and B1 species, the acceptable experimental derivatives are very close in magnitude permitting a comparison and interpretation of these derivatives with those found previously for F2CO. Differences in the derivatives of F2CO and Cl2CO are used to predict the preferred experimental derivatives for Br2CO. The effect of d orbitals in the calculation of the Cl2CO derivatives is examined. The experimental results for the out‐of‐plane CCl and CBr bends indicate that these derivatives are positive and opposite in sign to the in‐plane derivatives, although the Cl2CO out‐of‐plane bending derivative is very close to zero.

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