From: |
"Dr. Heinz Schiffer" <schiffer : at : h1tw0036.hoechst.com> |
Date: |
Thu, 30 Jan 1997 15:42:19 +0100 |
Subject: |
Mulliken Population Analysis |
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 schiffer %! at !% h1tw0036.hoechst.com
65926 Frankfurt am Main schiffer "at@at" msmwia.hoechst.com
Similar Messages
02/04/1997: Mulliken Populations Summary
12/10/1993: Population analysis and dipoles
10/24/1996: Charges
12/11/1995: Summary: Koopmans' Theorem and Neglect of Bond in CAChe MOPAC Input
01/30/1997: Modeling Electrostatics
10/02/1996: SUMARY:PD atomic charges
04/16/1997: Re: CCL:Chem Topic: Spin Contamination
03/06/1995: EHMO and ASED on organometallics (summary)
01/18/1995: COMP Program for the Anaheim ACS Meeting
10/25/1996: charges and potentials
Raw Message Text
|