Subject: pseudo Jahn-Teller

From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" <[email-masked]>
Date: Thu, 24 Mar 1994 11:11:11 -0500 (EST)

Back in October of 1992, I started a thread on this same topic, the pseudo
Jahn-Teller distortion, albeit of cations.  You can get the complete set
of postings/mail from that discussion via ftp by:

>ftp ftp.utoledo.edu
>loginid:  anonymous
>password: your user name
>cd chemistry
>get jahn-t.osc
>quit

In addition, we published our study of the azepine nitrenium cation (C6H6N+)
which, in its triplet spin state, undergoes a pseudo J-T distortion.  Our
studies included the singlet and triplet spin states at the HF, MP2 and CAS
levels of theory using the 3-21G basis set.  The reference is:

Smith, D. A. and Bitar, J., J. Org. Chem. 1993, 58, 6-8

or you can obtain reprints by directing your email request to me.

Doug

Douglas A. Smith
Assistant Professor, Department of Chemistry
Center for Drug Design and Development
 and
Chairman-elect, ACS Division of Computers in Chemistry

The University of Toledo
Toledo, OH  43606-3390

voice    419-537-2116
fax      419-537-4033
email    [email-masked]