CCL: Question on calculation of charge center of electrons in a molecule

 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
 > wrong?
 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?
 Sincerely,
 Ulf