Subject: Mulliken Population Analysis

From: "Dr. Heinz Schiffer" <[email-masked]>
Date: Thu, 30 Jan 1997 15:42:19 +0100

Hi,
why does no one uses ( or is even aware of ) the population analysis
method of Davidson, Roby, and Ahlrichs ? In my opinion, it is the
cheapest one ( compared to Bader or NBO ) with the highest
interpretation potential ( no one should use population charges
to model the electrostatic potential of a molecule. These are quiet
different things !!! ). Here are the references :

	(1)	Ernest R. Davidson
		Electronic Population Analysis of Molecular
		Wavefunctions
		J. Chem. Phys. 46 (1967) 3320-3324

	(2)	Keith R. Roby
		Quantum theory of chemical valence concepts
		I. Definition of the charge on an atom in a
		molecule and of occupation numbers for electron
		density shared between atoms
		Mol. Phys. 27 (1974) 81-104

	(3)	Rolf Heinzmann and Reinhart Ahlrichs
		Population Analysis Based on Occupation Numbers
		of Modified Atomic Orbitals (MAOs)
		Theoret. Chim. Acta 42 (1976) 33-45

	(4)	D. W. J. Cruickshank, F.R.S.,
		and Elizabeth J. Avramides
		The Interpretation of Molecular Wave Functions:
		The Development and Application of Roby's Method
		for Electron Population Analysis
		Phil. Trans. R. Soc. Lond. A 304 (1982) 533-565

	(5)	Claus Ehrhardt and Reinhart Ahlrichs
		Population analysis based on occupation numbers
		II. Relationship between shared electron numbers
		and bond energies and characterization of
		hypervalent contributions
		Theor. Chim. Acta 68 (1985) 231-245

Ciao,
Heinz
---
Dr. Heinz Schiffer		Phone   ++49-69-305-2330
Hoechst CR&T			Fax     ++49-69-305-81162
Scientific Computing, G864	Email   [email-masked]
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