Subject: Q: Methods for transition states of radical cations

From: Herbert Homeier t4720 <[email-masked]>
Date: Thu, 6 May 1999 11:47:39 +0200

Dear CCL members,

some colleagues are interested in calculations of radical cations
containing about 10 C, some N and O and about 15 H with extended pi
systems (distonic ions). They have the following questions that I 
would like to forward to the experts of such calculations in practice:

A) What do you consider as state-of-the-art method(s) for calculating
   the energy of transitions states of such systems with an accuracy of 
   about 5 kcal/mol? 
   (Is this accuracy really realistic to expect?)

B) Do you regard semiempirical methods as reliable for the calculation of
   the energy barriers of such systems? If yes, which ones?

Also, pointers to literature on such issues would be appreciated.

I will summarize the answers to CCL if there is sufficient interest. 
Thank you very much for your attention. 

Best regards

Herbert Homeier
--------------------------------------------------------------
Priv.-Doz. Dr. Herbert H. H. Homeier
Institut für Physikalische und Theoretische Chemie
Universität Regensburg, D-93040 Regensburg, Germany
Phone: +49-941-943 4720  FAX: +49-941-943 4719/+49-941-943 2305
email: [email-masked]
WWW: http://www.chemie.uni-regensburg.de/~hoh05008