Abstract
The combination of normal coordinate analysis with intensity calculations gives quantitative information about molecular force fields and the assignments of vibrational frequencies. Calculations of vibrational intensities by means of a standard CNDO/2 version give rise to satisfactory results for the IR intensities. However, the calculated Raman intensities often differ strongly from the experimental data. Inclusion of 2p-polarization functions on hydrogen in the usually used valence basis set is quite successful to obtain improved molecular polarizabilities as well as Raman intensities.
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Spiekermann, M., Bougeard, D., Oelichmann, H.J. et al. Coupled calculation of vibrational frequencies and intensities. Theoret. Chim. Acta 54, 301–313 (1980). https://doi.org/10.1007/BF00552464
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DOI: https://doi.org/10.1007/BF00552464