From owner-chemistry@ccl.net Sun Nov 15 01:10:01 2009
From: "Alan Shusterman alan|a|reed.edu" <owner-chemistry:+:server.ccl.net>
To: CCL
Subject: CCL: Electrostatic potential surface from NBO
Message-Id: <-40681-091112191125-4534-0X5ofbA/di9P722Br2ihdw:+:server.ccl.net>
X-Original-From: Alan Shusterman <alan * reed.edu>
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Date: Thu, 12 Nov 2009 15:39:54 -0800
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Sent to CCL by: Alan Shusterman [alan##reed.edu]

I'm not familiar with any methods for NBO charges -> electrostatic 
potential surfaces, but it could be a pointless exercise anyway.

The NBO atomic charges are not based on a point-charge (or spherical 
atom) model. The electron distribution around many atoms is asymmetric, 
and if you convert that asymmetric distribution into an atomic "charge" 
and then use this charge to generate an electrostatic potential surface, 
the original asymmetry will disappear. If your goal is to link 
electrostatic potentials and charges, it makes more sense to calculate 
the charges from the potential distribution, and then use these charges 
to generate surfaces.

Alan Shusterman

David Eisenberg david.eisen(0)gmail.com wrote:
> Sent to CCL by: "David  Eisenberg" [david.eisen]![gmail.com]
> Dear CCL community,
>
> Is there a way of displaying an electrostatic potential surface of a molecule, 
> based on a NBO charge distribution calculation?
>
> I have Chem3D and Molekel, and NBO 5.0.
>
> Thanks,
> David Eisenberg
> Jerusalem>
>
>
>