Subject: CCL:Transition Dipole Moments from Gaussian98 : Summary

From: Jane-Jane Ou <[email-masked]>
Date: Fri, 18 Apr 2003 11:15:32 -0400 (EDT)

The question asked:

Are predicted Transition Dipole Moments
> from Gaussian 98 in good agreement with
experimental values? Are there publications
about this?  

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The responses:

1:
I have heard doubts..

More accurately, with respect to TDDFT... nothing else..

2:
Are you interested in vibrational or electronic transition moments? 
In any case, I think you should distinguish between situations where 
the transition moment direction is determined by the molecular 
symmetry, and those situations where it is not. The paper by 
Radziszewski and coworkers may be of interest to you:

J. G. Ranziszewski et al., "How Predictable Are IR Transition 
Moments? Vibrational Transitions in Propene and Deuterated 
Propenes?", J. Am. Chem. Soc. 118, 10275-10284 (1996)

Thank you for the responses.

Sincerely yours,
Jane Ou