Spin Density vs SOMO surfaces
- From: Pascal Gosselin <gosselin.-at-.univ-lemans.fr>
- Subject: Spin Density vs SOMO surfaces
- Date: Mon, 15 Mar 2004 15:45:00 +0100
Dear all,
I wanted to visualize the localization of the unpaired electron
in radical-cations whose structures were optimized at the UB3LYP/6-31G*
level in Gaussian98.
For that purpose, I asked Gaussview to compute both Spin Density and
SOMO surfaces.
In most cases, both pictures were very similar. However, in some cases,
I was surprised to observe two very different pictures, i.e.
the surfaces were located over completely different regions of the
radical-cation.
In some cases, alphaSomo, alphaSomo-1 and betaSomo were found very
close in energy.
I tried to obtain a "mean view" of the system by adding the
alphaSomo
and alphaSomo-1
then subtracting betaSomo (with the cubman utility within g98 package).
The resulting picture remained different of the Spin Density surface.
Has somebody an explanation?
All the Best
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Dr Pascal Gosselin
Laboratoire de Synthhse Organique/UMR-CNRS-6011
Faculti des Sciences & Techniques
Universiti du Maine
Avenue Olivier Messiaen
F-72085 Le Mans Cedex 9 France
Tel: + 33 (0)2 43 83 33 71
Fax: + 33 (0)2 43 83 39 02
Email: Pascal.Gosselin.-at-.univ-lemans.fr
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