Subject: isotope shift

From: "Gavin Tsai" <[email-masked]>
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 

N:Tsai;Hui-Hsu (Gavin)
FN:Hui-Hsu (Gavin) Tsai
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