CCL: AIM for non minimum structures
- From: Steve Williams <willsd,appstate.edu>
- Subject: CCL: AIM for non minimum structures
- Date: Thu, 07 Feb 2008 08:53:41 -0500
Sent to CCL by: Steve Williams [willsd[-]appstate.edu]
Following the recent discussion of AIM on CCL, I have a question for
AIM experts out there:
In his book (Atoms in Molecules, and Introduction) Popelier, on pages
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,
63, p5251) that explicity discuss and attribute meaning to bond
points for TS or IRC structures.
What is the current opinion (and why is it what it is) on AIM applied
molecules in non energy minimum geometries?