Subject: Re: CCL:Transition Dipole Moments from Gaussian98

From: "Jens Spanget-Larsen" <[email-masked]>
Date: Mon, 14 Apr 2003 10:35:42 +0100

Jane Ou:

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

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)

Jens >--<

---> NB! I am out of town April 23 - May 2, 2003

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