CCL: AIM for non minimum structures



  Dear Williams,
Thanks for pointing out that.
I have tried the AIM analysis and in many cases of nonminimum structures I failed to get the critical points. The points which I got was unexpectable and had the difficulty for explaining or comparing the results obtained from some other methods, which seems that your point is valid (atleast in some cases)


On Thu, 07 Feb 2008 Steve Williams willsd#appstate.edu wrote :
>
>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
>
>
>
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Ramachandran Chelat,
Dept. of Chemistry,
IIT Kanpur
Kanpur -208016
Ph: +91-512-2597367

http://home.iitk.ac.in/~ramcn/

Jeevan Sathi