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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