Subject: CHELPG and AIM

From: "Alexandre Hocquet" <[email-masked]>
Date: Wed, 10 Jul 2002 01:48:24 +0200

> one-center overlap integrals). Like most such schemes, it is an arbitrary
> scheme for assigning charges (since "atomic charges" are not unambiguously
> defined, at least outside of Bader's AIM theory).

I would say, like ALL schemes, be they inside or outside Bader's AIM theory.
Atomic charges are just impossible to define as a physical observable.
People may stick the word "rigorous" in front ot their theories if this make
them feel better.
Bader's AIM theory is a wonderful and useful tool, the kind that you can
extract a lot of chemical insight out of it, but its definition of charge is
only one among the others, with its strengths, weaknesses and ambiguities.
------------------------------------------------------------
Alexandre HOCQUET
Laboratoire de Physicochimie Biomoléculaire et Cellulaire
UMR CNRS 7033
[email-masked]
Fax: 33 1 44277560
LPBC, case courrier 138
4 Place Jussieu, 75252 PARIS Cedex 05 France
------------------------------------------------------------