From chemistry-request@ccl.net Sun Jul 12 05:35:42 1992
Date: Sun, 12 Jul 1992 17:48:49 +1000
From: apa@ccadfa.cc.adfa.oz.AU (Alan P Arnold)
Subject: Modeling compounds of Aluminium (not organo-Al)
To: chemistry@ccl.net
Status: R

Hello out there -
  I'm looking for pointers to recent calcs. (ab initio or
  semi-empirical, mechanics or dynamics) on Aluminium
  (III) compounds - *not* organo-Al.  Coordination complexes
  would be useful.

  thanks (in anticipation)
 
----
Alan Arnold             	     |  e-mail: apa@ccadfa.cc.adfa.oz.au
Chem. Department,University College  |  voice : +61 6 268 8080
Australian Defence Force Academy     |  fax   : +61 6 268 8002
CANBERRA  ACT 2600 Australia         |  

From chemistry-request@ccl.net Sun Jul 12 12:49:01 1992
Date: Sun, 12 Jul 1992 10:18 EST
From: EWING@JCVAXA.JCU.EDU
Subject: Symmetric transition state structure
To: chemistry@ccl.net
Status: R

Dear Colleagues:

I have little experience in calculating transition state structures and ran 
into something I hope some of you can enlighten me on.

One of our transition state structures is quite symmetric (D3h) but the 
symmetry of the reaction path we're considering is lower (C3v).  We can 
find a saddle point for this transition state using C3v symmetry, but when 
we try using D3h symmetry the saddle point is not found.  Rather, the 
structure falls apart into a minimum well.  The C3v saddle point structure 
is very symmetric, D3h for all intents and purposes.  Why can't we find the 
same saddle point under D3h?  We're using Gaussian 90 for this work.

Thank you in advance for any suggestions you may have.

Dave Ewing
ewing@jcvaxa.jcu.edu