Infrared intensities: Polar tensors and charge flux parameters

An attempt has been made to streamline the procedure for analysis of infrared intensities of fundamental bands through polar tensor calculations. Different methods used in the literature to calculate the rotational contributions have been compared and a correlation has been pointed out. Using the at...

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Bibliographic Details
Published in:The Journal of chemical physics 1978-01, Vol.69 (10), p.4403-4410
Main Author: Prasad, P. L.
Format: Article
Language:English
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Summary:An attempt has been made to streamline the procedure for analysis of infrared intensities of fundamental bands through polar tensor calculations. Different methods used in the literature to calculate the rotational contributions have been compared and a correlation has been pointed out. Using the atomic charge model, a generally applicable expression relating an atomic polar tensor to the equilibrium atomic charges and their flux terms has been derived. The bond moment model has also been used to obtain an analogous expression relating the atomic polar tensor to the bond moments and their derivatives. However, the final equations of these two models indicate that, irrespective of the model chosen for the interpretation of infrared intensities, one would obtain identical information.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.436430