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From: "Gavin Tsai" <hxt10@po.cwru.edu>
To: <CHEMISTRY@ccl.net>
Subject: isotope shift
Date: Thu, 16 Sep 1999 17:59:38 -0500


Hi, CCLers:

This is a general question for isotope shift vibration band assignment =
of ab initio calculations....

I calculated the isotope shift of stilbene vibration at DFT level and =
have to assign the shift after isotope substituted. The symmetry, =
intensity, and vibration motions are used to do the assignment.
Some of the modes are very easy to assigned, but some are mixed together =
and very difficult to do the assignment. Is there anyone have experience =
in doing this kind of assignment?
Any comment and suggestion is welcomed and appreciated.

Thanks

Gavin=20

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