Coupled calculation of vibrational frequencies and intensities |
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Authors: | Manfred Spiekermann Daniel Bougeard Hans -Joachim Oelichmann Bernhard Schrader |
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Affiliation: | (1) FB 8 Physikalische und Theoretische Chemie, Universität Essen GHS, Universitätsstr. 5-7, D-4300 Essen 1, Federal Republic of Germany |
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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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Keywords: | Vibrational frequencies and intensities Intensities and vibrational frequencies |
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