CCL: Lowdin and Mulliken population

Point taken, but it should be noted that the Voronoi and Hirshfeld charges do use an arbitrary means for beginning their electron density partitioning.  The advantage AIM charges have is that they are unambiguous, based on the determination of the zero-flux surface.  And it is this unambiguous definition that makes the AIM charges a true physical observable quantity.
 
I would be happy to discuss this further offline as the conflict between MO theorists and electron density topology/AIM theorists make religious wars look tame.

Mark
 
On 2/17/06, Nuno A. G. Bandeira nuno.bandeira%ist.utl.pt <owner-chemistry%x%ccl.net> wrote:
Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira|,|ist.utl.pt]
Mark Zottola mzottolaa/gmail.com wrote:

> Noticeably lacking from this discussion is consideration of electron
> density-based charges.  Using the AIM formalism, one does get an exact and
> proper partitioning of electron density, providing charges that can be
> experimentally verified.  The discussion of Lowdin, Mulliken or NBO charges
> is really which kluge works best for a given application.

Hirshfeld and Voronoi charges are based on electron density. In fact
Hirshfeld was a crystallographer and he wrote his original paper taking
into account the electron density taken from crystallographic measurements.

Regards,

--
Nuno A. G. Bandeira, AMRSC
Graduate researcher and molecular sculptor
Inorganic and Theoretical Chemistry Group,
Faculty of Science
University of Lisbon - C8 building, Campo Grande,
1749-016 Lisbon,Portugal
http://cqb.fc.ul.pt/intheochem/nuno.html
Doctoral student -,- IST,Lisbon
--



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