AB INITIO CALCULATION OF THE IR INTENSITIES OF STRETCHING VIBRATIONS OF COS AND $CS_{2}$
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Date
1986
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Ohio State University
Abstract
The dependence of the electric dipole moment on the streching vibrotional coordinates for COS and $CS_{2}$ has been calculated by Meyer's Coupled Electron Pair Approximtion, $CEPA.^{1}$ The dipole moment function obatined for COS is in good agreement with the preferred experimental function of Tanaka $et al.^{2}$ and the calculated IR intensities are in excellent agreement with experiment. The calculations for $CS_{2}$ strongly suggest that the previous experimental intensities of the $\nu_{3}$ band are too low, probably due to saturation effects.
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$^{1}$ W. Meyer, J. Chem. Phys. 58, 1017 (1973). 2. K. Tanaka, T. Tanaka, and I. Suzuki, J. Chem. Phys. 82, 2835 (1985). Adress: Fochbereich Chemie der Universit\""at Koiserslautern, D-6750 Kaisersloutern, West Germany
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