Subject: CCL:CALC RAMAN ACTIVITIES__HOW GOOD?

From: "Jens Spanget-Larsen" <[email-masked]>
Date: Mon, 26 Jul 1999 13:38:48 +0100

Dear CCL:

E. Lewars asked the following question (1999 July 25):

>                  INTENSITIES OF IR BANDS--HOW GOOD?
> 
>  A lot has been published on correction factors for the *positions* (i.e. the
> wavenumber values) of calculated IR bands; the canonical paper is A. P. Scott
> and L. Radom, J. Phys. Chem., 1996, 100, 16502.
>  Has there been any published work on the the *relative intensities* of
> calculated IR bands? I mean purely empirical comparison of calc and experimental
> IR spectra, to see which methods give the best match to the real spectra, and
> how, if possible, one can correct calc intensities to match the experimental.

I would like to add the corresponding question concerning *Raman 
scattering activities*! 

Thank you, 

Yours, Jens >--<
                             
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JENS SPANGET-LARSEN         Phone:  +45 4674 2000  (RUC)
Department of Chemistry             +45 4674 2710  (direct)
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