CCL:G: raman relative intensity
- From: Cory Pye <cpye a crux.smu.ca>
- Subject: CCL:G: raman relative intensity
- Date: Mon, 13 Jul 2009 07:10:35 -0300 (ADT)
Sent to CCL by: Cory Pye [cpye^^crux.smu.ca]
Firstly, make sure that you are using the right experimental comparison. Raman
spectra are usually reported in the "I" format, whereas it is the
"R" format
that can be related directly to the scattering activity. There is a frequency
factor and a Bose-Einstein factor that you have to multiply by to interconvert
them.
Secondly, the intensity of the band is related to the area not the peak height.
If a band is very broad, it might appear to be not that intense compared with a
sharp peak, but the integrated band could be idenatical.
Thirdly, sometimes theoretical predictions may swap two bands. No amount of
uniform scaling will fix that. Also Fermi resonances can mess things up,
sometimes.
-Cory
On Sun, 12 Jul 2009, partha p kundu partha1kundu!A!yahoo.com wrote:
>
> Sent to CCL by: "partha p kundu" [partha1kundu]-[yahoo.com]
> Hi,
> I am trying to calculate Raman relative intensity from optical activity
from Gaussian calculation by multiplying (n-n0)^4/n*C since the exponential term
was giving value of 1.But with that the intensity at the lower wavelength was
very low compared to the higher wave no. and the data did not match at all with
the experimental data.Am I doing any mistake?
> Please help me.
> Thanks in advance.
> Partha.
>
************* ! Dr. Cory C. Pye
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*** ** ** ** ! Theoretical and Computational Chemistry
** * **** ! Department of Chemistry, Saint Mary's University
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