From owner-chemistry $#at#$ ccl.net Thu Feb  7 09:32:00 2008
From: "Steve Williams willsd#appstate.edu" <owner-chemistry]-[server.ccl.net>
To: CCL
Subject: CCL: AIM for non minimum structures
Message-Id: <-36245-080207085923-24361-W30/KHsYu3Lb8/rvJed+Ng]-[server.ccl.net>
X-Original-From: Steve Williams <willsd,appstate.edu>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Date: Thu, 07 Feb 2008 08:53:41 -0500
MIME-Version: 1.0


Sent to CCL by: Steve Williams [willsd[-]appstate.edu]
Following the recent discussion of AIM on CCL, I have a question for the 
AIM experts out there:
In his book (Atoms in Molecules, and Introduction) Popelier, on pages 60 
and 61, makes the point that AIM analysis of bonding is only valid for 
energy minimum structures, and not for such molecular structures as 
points on an IRC, or for transition states. 
There have however, been some recent publications (like Salazar et al. 
J. Phys. Chem. A, 2007, 111, p 7848 and Wagner et al. Tetrahedron, 2007, 
63, p5251) that explicity discuss and attribute meaning to bond critical 
points for TS or IRC structures.
What is the current opinion (and why is it what it is) on AIM applied to 
molecules in non energy minimum geometries?
Thanks,
Steve Williams