Subject: Simulated IR spectra

From: <[email-masked]>
Date: Mon, 31 Oct 1994 13:56:23 -0800

All, I have seen a few papers in which an IR spectra is simulated
by a sum of gaussian (or triangular) functions based on IR frequencies 
and intensities from a QM program such as G92. Obviously, this is 
a crude approximation, since the width of the gaussians can only
be guessed. Still, it seems to be "useful" to compare to experiment.

Does anyone have opinions about this? Does anyone have a "rule
of thumb" about the width of the gaussians? Does anyone have
a program that already does this?

Thanks in advance.

John

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  John Nicholas                             Office: (509) 375-6559
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