CCL: Question on calculation of charge center of electrons in a
- From: Ulf Ekström <ulfek * few.vu.nl>
- Subject: CCL: Question on calculation of charge center of electrons
in a molecule
- Date: Fri, 26 Nov 2010 16:35:51 +0100
Sent to CCL by: =?ISO-8859-1?Q?Ulf_Ekstr=F6m?= [ulfek.:.few.vu.nl]
On Fri, Nov 26, 2010 at 3:25 PM, Herbert Fruchtl
herbert.fruchtl[#]st-andrews.ac.uk <owner-chemistry%x%ccl.net> wrote:
> Where am I going
The density is not centered on the nucleus for a polarized atom. For
example the density may be described by an s function with some
small p component added. The center of this charge lies away from
the nucleus. Plot this in 1d and you will be convinced. If your argument
was true atoms could never be polarized, even in external fields.
Perhaps you are confusing properties of each basis function product
with properties of their sum?