Subject: Radical Cations

From: "Michael D. Bartberger" <[email-masked]>
Date: Wed, 15 Nov 1995 00:54:26 -0500 (EST)

Hello all:

I am interested in performing some calculations of the structures and 
reaction energetics of some (substituted aminyl) radical cations.  The  
systems happen to be rather large ( > 20 heavies) so much of this will be 
done in the semiempirical arena.  However, I'd like to treat some smaller
model systems with higher-level ab initio approaches in order to gauge the 
performance of the semiempirical methods.

Before diving into Chem. Abs., I would really appreciate hearing of some  
success (and horror!) stories of anyone who has done any calculations on 
organic radical cations.  Best choice of reference function, relative 
merits of the semiempirical methodologies, etc. would be greatly appreciated.

I'll certainly summarize any responses I recieve, if there is interest.......

Thanks!!!!

Best regards,

Michael 

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 Michael D. Bartberger         [email-masked]        TEL: (904) 392-3580
 Department of Chemistry       [email-masked]         FAX: (904) 846-0296
 University of Florida
 Gainesville, FL  32611 
 USA                          
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