Subject: CALC IR INTENSITIES__HOW GOOD?

From: "E. Lewars" <[email-masked]>
Date: Sun, 25 Jul 1999 12:15:17 -0400 (EDT)

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.

    Thanks.

     E. Lewars
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