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> 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 hocquet at.at ccr.jussieu.fr Fax: 33 1 44277560 LPBC, case courrier 138 4 Place Jussieu, 75252 PARIS Cedex 05 France ------------------------------------------------------------ |