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Coupled calculation of vibrational frequencies and intensities (1980)

Spiekermann, Manfred ; Bougeard, Daniel ; Oelichmann, Hans -Joachim ; [et al.]

Springer

Theoretical chemistry accounts 54 (1980), S. 301-313

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ISSN: 1432-2234

Keywords: Vibrational frequencies and intensities ; Intensities and vibrational frequencies

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00552464

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